PRD_001025

Trypsin inhibitor 1

Created: 2013-01-25
Last modified:  2023-11-03

PRD_001025 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4HGC.

Chemical Details

Formal Charge0
Atom Count213
Chiral Atom Count15
Bond Count217
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameTrypsin inhibitor 1
Systematic Name (OpenEye OEToolkits)n/a
FormulaC67 H107 N18 O19 S2
Molecular Weight1,532.806
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)CC(=O)O)C5N(C(=O)C(NC(=O)C1NC(=O)C(NC(=O)C3N(C(=O)C2N(C(=O)C(NC(=O)C(NC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCCNC(=[NH2+])\N)CSSC1)C(O)C)CCCCN)CO)C(C)CC)CCC2)CCC3)C(C)CC)Cc4ccccc4)CCC5
SMILESCACTVS3.370CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)CN(CCCCN)C(=O)[CH](NC(=O)[CH](CSSC[CH](NC1=O)C(=O)N[CH](Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(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)N(CC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)C(C)CC)CO)CCCCN)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 SMILESCACTVS3.370 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)CN(CCCCN)C(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(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(CC(=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)CCCCN)[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/c1-6-36(3)52-61(98)78-44(57(94)75-41(29-39-17-9-8-10-18-39)62(99)83-26-14-20-46(83)59(96)76-42(66(103)104)30-51(90)91)34-105-106-35-45(77-55(92)40(73-49(88)31-69)19-13-24-72-67(70)71)58(95)81-54(38(5)87)64(101)82(25-12-11-23-68)32-50(89)74-43(33-86)56(93)80-53(37(4)7-2)65(102)85-28-16-22-48(85)63(100)84-27-15-21-47(84)60(97)79-52/h8-10,17-18,36-38,40-48,52-54,86-87H,6-7,11-16,19-35,68-69H2,1-5H3,(H,73,88)(H,74,89)(H,75,94)(H,76,96)(H,77,92)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,90,91)(H,103,104)(H4,70,71,72)/p+1/t36-,37-,38+,40-,41+,42?,43-,44-,45-,46?,47-,48?,52+,53+,54-/m0/s1
InChIKeyInChI1.03 LFXMVIOEQJYDQX-QMBWSJIISA-O