LEPIRUDIN

Iupac Name

(3S,9S,12S,15S,18S)-3-(((3S,6S,9S,12S)-9-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-6-amino-2-((((S)-1-((3S,6S,12S,18S)-1-((1R,6R,9S,12S,15S,18S,24S,27S,33S,36S,39R,44R,47S,53S,56S,59S,67S,73S,76S)-44-(((S)-2-((((4R,7S,10S,13S,19S,22S,25S,28R)-28-(((2S,5S,8S,11S,14S)-14-amino-2-(carboxymethyl)-1,4,7,10,13-pentahydroxy-8-(4-hydroxybenzyl)-5,11-bis((R)-1-hydroxyethyl)-16-methyl-3,6,9,12-tetraazaheptadeca-3,6,9,12-tetraen-1-ylidene)amino)-22-(2-carboxyethyl)-6,9,12,15,18,21,24,27-octahydroxy-10-(2-hydroxy-2-iminoethyl)-13-(3-hydroxy-3-iminopropyl)-25-((R)-1-hydroxyethyl)-19-(hydroxymethyl)-7-isobutyl-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosa-5,8,11,14,17,20,23,26-octaen-4-yl)(hydroxy)methylene)amino)-1-hydroxy-4-methylpentylidene)amino)-15,76-bis(4-aminobutyl)-36-((S)-sec-butyl)-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosahydroxy-12,56,73-tris(2-hydroxy-2-iminoethyl)-9,67-bis(3-hydroxy-3-iminopropyl)-27,53-bis(hydroxymethyl)-33-isobutyl-59-isopropyl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosaazabicyclo[37.22.17]octaheptaconta-7,10,13,16,19,22,25,28,31,34,37,45,48,51,54,57,60,62,65,68,71,74,77-tricosaen-6-yl)-12-(2-carboxyethyl)-1,4,7,10,13,16-hexahydroxy-6,18-bis((R)-1-hydroxyethyl)-3-isopropyl-2,5,8,11,14,17-hexaazanonadeca-1,4,7,10,13,16-hexaen-19-oyl)pyrrolidin-2-yl)(hydroxy)methylene)amino)hexanoyl)pyrrolidin-2-yl)-1,4,7,10,13-pentahydroxy-12-(2-hydroxy-2-iminoethyl)-3-(3-hydroxy-3-iminopropyl)-6-(hydroxymethyl)-2,5,8,11-tetraazatrideca-1,4,7,10-tetraen-13-ylidene)amino)-12-benzyl-18-((((2S,3S)-1-((S)-2-((3S,6S,9S,12S,15S)-15-carboxy-3,6-bis(2-carboxyethyl)-1,4,7,10,13,18-hexahydroxy-9-(4-hydroxybenzyl)-18-imino-12-isobutyl-2,5,8,11,14-pentaazaoctadeca-1,4,7,10,13-pentaen-1-yl)pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl)imino)(hydroxy)methyl)-15-(2-carboxyethyl)-9-(carboxymethyl)-4,7,10,13,16-pentahydroxy-5,8,11,14,17-pentaazahenicosa-4,7,10,13,16-pentaenedioic acid

Inchi Code

1S/C287H440N80O111S6/c1-24-132(17)225-280(470)345-162(87-126(5)6)236(426)306-111-209(396)320-181(116-370)267(457)344-176(101-220(416)417)238(428)307-105-203(390)316-152(61-74-213(402)403)243(433)321-146(40-29-32-80-288)241(431)339-171(96-198(298)385)259(449)326-153(56-69-194(294)381)250(440)351-186(121-482-479-118-183-240(430)310-107-202(389)313-148(54-67-192(292)379)233(423)303-108-206(393)317-170(95-197(297)384)258(448)322-147(41-30-33-81-289)242(432)350-187(272(462)359-225)122-483-480-119-184(269(459)323-150(60-73-212(400)401)235(425)304-110-208(395)319-180(115-369)266(456)342-174(99-201(301)388)265(455)357-223(130(13)14)278(468)355-183)352-254(444)165(90-129(11)12)335-270(460)185-120-481-484-123-188(354-263(453)178(103-222(420)421)347-283(473)230(137(22)375)362-264(454)168(93-141-48-52-144(378)53-49-141)346-282(472)228(135(20)373)361-232(422)145(291)86-125(3)4)273(463)363-229(136(21)374)281(471)330-158(65-78-217(410)411)249(439)348-179(114-368)239(429)309-106-204(391)315-151(55-68-193(293)380)244(434)340-172(97-199(299)386)260(450)334-164(89-128(9)10)253(443)353-185)271(461)358-224(131(15)16)279(469)364-227(134(19)372)277(467)311-112-205(392)314-149(59-72-211(398)399)234(424)305-113-210(397)356-231(138(23)376)286(476)367-85-37-45-191(367)276(466)331-160(42-31-34-82-290)284(474)365-83-35-43-189(365)274(464)328-154(57-70-195(295)382)248(438)349-182(117-371)268(458)338-169(94-142-104-302-124-312-142)257(447)341-173(98-200(300)387)261(451)343-175(100-219(414)415)237(427)308-109-207(394)318-177(102-221(418)419)262(452)337-166(91-139-38-27-26-28-39-139)255(445)327-155(62-75-214(404)405)245(435)325-159(66-79-218(412)413)251(441)360-226(133(18)25-2)285(475)366-84-36-44-190(366)275(465)329-157(64-77-216(408)409)246(436)324-156(63-76-215(406)407)247(437)336-167(92-140-46-50-143(377)51-47-140)256(446)333-163(88-127(7)8)252(442)332-161(287(477)478)58-71-196(296)383/h26-28,38-39,46-53,104,124-138,145-191,223-231,368-378H,24-25,29-37,40-45,54-103,105-123,288-291H2,1-23H3,(H2,292,379)(H2,293,380)(H2,294,381)(H2,295,382)(H2,296,383)(H2,297,384)(H2,298,385)(H2,299,386)(H2,300,387)(H2,301,388)(H,302,312)(H,303,423)(H,304,425)(H,305,424)(H,306,426)(H,307,428)(H,308,427)(H,309,429)(H,310,430)(H,311,467)(H,313,389)(H,314,392)(H,315,391)(H,316,390)(H,317,393)(H,318,394)(H,319,395)(H,320,396)(H,321,433)(H,322,448)(H,323,459)(H,324,436)(H,325,435)(H,326,449)(H,327,445)(H,328,464)(H,329,465)(H,330,471)(H,331,466)(H,332,442)(H,333,446)(H,334,450)(H,335,460)(H,336,437)(H,337,452)(H,338,458)(H,339,431)(H,340,434)(H,341,447)(H,342,456)(H,343,451)(H,344,457)(H,345,470)(H,346,472)(H,347,473)(H,348,439)(H,349,438)(H,350,432)(H,351,440)(H,352,444)(H,353,443)(H,354,453)(H,355,468)(H,356,397)(H,357,455)(H,358,461)(H,359,462)(H,360,441)(H,361,422)(H,362,454)(H,363,463)(H,364,469)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,477,478)/t132-,133-,134+,135+,136+,137+,138+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,223-,224-,225-,226-,227-,228-,229-,230-,231-/m0/s1

InChI key

FIBJDTSHOUXTKV-BRHMIFOHSA-N