PRD_001259

acyclic trypsin inhibitor

Created:2015-12-25
Last modified:  2016-01-13

PRD_001259 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1JBN.

Chemical Details

Formal Charge0
Atom Count214
Chiral Atom Count16
Bond Count218
Aromatic Bond Count6

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Chemical Component Summary

Nameacyclic trypsin inhibitor
Systematic Name (OpenEye OEToolkits)n/a
FormulaC67 H108 N18 O19 S2
Molecular Weight1,533.814
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NCC(=O)NC(C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5C(C(=O)N4C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)O)CC(=O)O)CCC1)Cc2ccccc2)CSSC3)C(CC)C)CCC4)CCC5)C(CC)C)CO)CCCC[NH3+])C(O)C)CCCN/C(N)=[NH2+]
SMILESCACTVS3.385CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](CSSC[CH](NC1=O)C(=O)N[CH](Cc4ccccc4)C(=O)N5CCC[CH]5C(=O)N[CH](CC(O)=O)C(O)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CN)[CH](C)O)[CH](C)CC
SMILESOpenEye OEToolkits1.7.6CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)C(C)CC)CO)CCCC[NH3+])C(C)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)CN)C(=O)NC(Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(CC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 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](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(O)=O)C(O)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CN)[C@@H](C)O)[C@@H](C)CC
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)CN)C(=O)N[C@@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C67H106N18O19S2/c1-6-35(3)51-61(98)79-44(57(94)75-41(29-38-17-9-8-10-18-38)63(100)83-26-14-21-46(83)59(96)76-42(66(103)104)30-50(89)90)33-105-106-34-45(78-54(91)39(73-49(88)31-69)20-13-25-72-67(70)71)58(95)82-53(37(5)87)62(99)74-40(19-11-12-24-68)55(92)77-43(32-86)56(93)81-52(36(4)7-2)65(102)85-28-16-23-48(85)64(101)84-27-15-22-47(84)60(97)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68-69H2,1-5H3,(H,73,88)(H,74,99)(H,75,94)(H,76,96)(H,77,92)(H,78,91)(H,79,98)(H,80,97)(H,81,93)(H,82,95)(H,89,90)(H,103,104)(H4,70,71,72)/p+2/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
InChIKeyInChI1.03 CFMLFPGWMFOMPH-GECFALDLSA-P