Human .beta.-defensin 1 (42)

Structural Information

Molecular Formula

C₁₉₂H₂₉₇N₅₉O₅₇S₆

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)CCC(=O)N)CO)CO)C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC6=CN=CN6)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCCN)C)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N8CCC[C@H]8C(=O)N1)C)CO)CC9=CC=C(C=C9)O)CC(C)C)[C@@H](C)O)CCC(=O)N)[C@@H](C)CC)CCCCN)[C@@H](C)O)CC1=CC=CC=C1

InChI

InChI=1S/C192H297N59O57S6/c1-15-96(9)151-185(302)226-116(52-54-140(198)261)158(275)212-80-148(269)246-153(100(13)256)187(304)244-136-88-311-309-86-134-179(296)228-120(64-94(5)6)166(283)229-123(68-105-44-50-110(260)51-45-105)169(286)238-130(82-253)175(292)217-99(12)156(273)245-138(189(306)251-62-30-39-139(251)183(300)249-152(97(10)16-2)186(303)235-124(65-102-31-18-17-19-32-102)174(291)250-154(101(14)257)188(305)225-114(165(282)248-151)35-22-26-58-195)90-314-313-85-133(178(295)227-118(190(307)308)36-23-27-59-196)243-181(298)135(240-163(280)113(34-21-25-57-194)222-155(272)98(11)216-161(278)112(33-20-24-56-193)218-146(267)78-211-157(274)111(37-28-60-207-191(201)202)223-167(284)121(231-180(136)297)66-103-40-46-108(258)47-41-103)87-310-312-89-137(182(299)247-150(95(7)8)184(301)239-132(84-255)177(294)236-129(81-252)160(277)210-76-144(265)209-77-145(266)219-117(164(281)241-134)53-55-141(199)262)242-172(289)127(71-142(200)263)233-168(285)122(67-104-42-48-109(259)49-43-104)230-171(288)126(70-107-75-206-92-215-107)232-173(290)128(72-149(270)271)234-176(293)131(83-254)237-162(279)115(38-29-61-208-192(203)204)224-170(287)125(69-106-74-205-91-214-106)221-147(268)79-213-159(276)119(63-93(3)4)220-143(264)73-197/h17-19,31-32,40-51,74-75,91-101,111-139,150-154,252-260H,15-16,20-30,33-39,52-73,76-90,193-197H2,1-14H3,(H2,198,261)(H2,199,262)(H2,200,263)(H,205,214)(H,206,215)(H,209,265)(H,210,277)(H,211,274)(H,212,275)(H,213,276)(H,216,278)(H,217,292)(H,218,267)(H,219,266)(H,220,264)(H,221,268)(H,222,272)(H,223,284)(H,224,287)(H,225,305)(H,226,302)(H,227,295)(H,228,296)(H,229,283)(H,230,288)(H,231,297)(H,232,290)(H,233,285)(H,234,293)(H,235,303)(H,236,294)(H,237,279)(H,238,286)(H,239,301)(H,240,280)(H,241,281)(H,242,289)(H,243,298)(H,244,304)(H,245,273)(H,246,269)(H,247,299)(H,248,282)(H,249,300)(H,250,291)(H,270,271)(H,307,308)(H4,201,202,207)(H4,203,204,208)/t96-,97-,98-,99-,100+,101+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,150-,151-,152-,153-,154-/m0/s1

InChIKey

YHVVDAXRAQRKNB-CAFPGJJRSA-N

Compound name

(2S)-2-[[(aR,1R,7S,10S,13S,16S,19S,22S,25S,31S,34R,37S,40S,46S,49S,52S,55R,60R,63S,66S,69S,78S,81R,84S,87S,90S,93S)-60-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-19,46,52-tris(4-aminobutyl)-25,78-bis(3-amino-3-oxopropyl)-13-benzyl-10,22-bis[(2S)-butan-2-yl]-40-(3-carbamimidamidopropyl)-16,31-bis[(1R)-1-hydroxyethyl]-66,69,90-tris(hydroxymethyl)-37,87-bis[(4-hydroxyphenyl)methyl]-49,93-dimethyl-84-(2-methylpropyl)-2,2a,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,61,64,67,70,73,76,79,82,85,88,91,94-triacontaoxo-63-propan-2-yl-4a,5a,57,58,97,98-hexathia-1a,3,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,62,65,68,71,74,77,80,83,86,89,92,95-triacontazatetracyclo[53.40.7.434,81.03,7]hexahectane-a-carbonyl]amino]-6-aminohexanoic acid

Related CIDs

• CID 16131986