PRD_001097

Trypsin inhibitor 1

Created: 2012-09-12
Last modified:  2014-04-23

PRD_001097 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3P8F.

Chemical Details

Formal Charge0
Atom Count211
Chiral Atom Count16
Bond Count216
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameTrypsin inhibitor 1
Systematic Name (OpenEye OEToolkits)n/a
FormulaC67 H106 N18 O18 S2
Molecular Weight1,515.798
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C3NC(C(=O)N1CCCC1C(=O)N6CCCC6C(=O)NC(C(=O)NC4C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CO)CCCC[NH3+])C(O)C)CSSC4)CCCNC(\N)=[NH2+])CC(=O)O)Cc5ccccc5)C(CC)C)C(CC)C
SMILESCACTVS3.370CC[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]4CSSC[CH](NC1=O)C(=O)N[CH](Cc5ccccc5)C(=O)N6CCC[CH]6C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N4)[CH](C)O)[CH](C)CC
SMILESOpenEye OEToolkits1.7.6CCC(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)CCCC[NH3+])C(C)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)Cc6ccccc6)CC(=O)O)CCCNC(=[NH2+])N
Canonical SMILESCACTVS3.370 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](CCCC[NH3+])NC(=O)[C@@H](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(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N4)[C@@H](C)O)[C@@H](C)CC
Canonical SMILESOpenEye OEToolkits1.7.6 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)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC2=O)Cc6ccccc6)CC(=O)O)CCCNC(=[NH2+])N
InChIInChI1.03 InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/p+2/t35-,36?,37-,39+,40-,41?,42-,43+,44-,45-,46+,47-,48+,51?,52-,53-/m0/s1
InChIKeyInChI1.03 QQBRBPSSMDPLLA-OGLUTQNYSA-P