Structural Complex
Chemical ID: PRD_001059
IUPAC Name: Trypsin inhibitor 1
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C71 H104 N19 O17 S2
Molecular weight: 1559.833
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 amino({3-[(6S,9S,12S,15S,18R,21S,27S,29aS,35S,38R,41S,43aS,48aS)-27-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-21,35-dibenzyl-6,41-di[(2S)-butan-2-yl]-9-(hydroxymethyl)-5,8,11,14,17,20,23,26,29,34,37,40,43,48-tetradecaoxohexatetracontahydro-1H,5H-18,38-(methanodithiomethano)tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontin-12-yl]propyl}amino)methaniminium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C3N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6C(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC3Cc4ccccc4)CSSC5)C(CC)C)CCC6)C(CC)C)CO)CCCNC(\N)=[NH2+])CCC(=O)N)Cc7ccccc7)CC(=O)N
InChI InChI 1.03 InChI=1S/C71H103N19O17S2/c1-5-38(3)56-67(104)85-49-37-109-108-36-48(84-61(98)44(31-40-17-9-7-10-18-40)78-55(94)34-77-58(95)45(33-54(73)93)81-65(102)50-22-14-28-88(50)68(105)46(82-64(49)101)32-41-19-11-8-12-20-41)63(100)80-43(25-26-53(72)92)60(97)79-42(21-13-27-76-71(74)75)59(96)83-47(35-91)62(99)87-57(39(4)6-2)70(107)90-30-16-24-52(90)69(106)89-29-15-23-51(89)66(103)86-56/h7-12,17-20,38-39,42-52,56-57,91H,5-6,13-16,21-37H2,1-4H3,(H2,72,92)(H2,73,93)(H,77,95)(H,78,94)(H,79,97)(H,80,100)(H,81,102)(H,82,101)(H,83,96)(H,84,98)(H,85,104)(H,86,103)(H,87,99)(H4,74,75,76)/p+1/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
InChIKey InChI 1.03 FJTBQBONDOLJCC-BDKLWRPMSA-O
SMILES_CANONICAL CACTVS 3.370 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc7ccccc7)C(=O)N4)[C@@H](C)CC
SMILES CACTVS 3.370 CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(N)=O)NC(=O)[CH]4CSSC[CH](NC1=O)C(=O)N[CH](Cc5ccccc5)C(=O)N6CCC[CH]6C(=O)N[CH](CC(N)=O)C(=O)NCC(=O)N[CH](Cc7ccccc7)C(=O)N4)[CH](C)CC
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CO)CCCNC(=[NH2+])N)CCC(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC2=O)Cc6ccccc6)CC(=O)N)Cc7ccccc7
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)CC)CO)CCCNC(=[NH2+])N)CCC(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)Cc6ccccc6)CC(=O)N)Cc7ccccc7
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