PRD_000846

TRYPSIN INHIBITOR 1

PRD_000846 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4ABJ.

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Chemical Component Summary

NameTRYPSIN INHIBITOR 1
Identifiersn/a
FormulaC66 H106 N20 O18 S2
Molecular Weight1,531.801
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@H]1c2cnnn2[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)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)[C@@H](C)CC)C
InChIInChI=1S/C66H104N20O18S2/c1-7-34(3)51-48-30-72-83-86(48)36(5)63(101)84-25-15-22-47(84)60(98)81-52(35(4)8-2)61(99)79-44(57(95)75-41(27-38-17-10-9-11-18-38)64(102)85-26-16-21-46(85)59(97)76-42(65(103)104)28-50(90)91)32-105-106-33-45(78-54(92)39(73-49(89)29-68)20-14-24-71-66(69)70)58(96)82-53(37(6)88)62(100)74-40(19-12-13-23-67)55(93)77-43(31-87)56(94)80-51/h9-11,17-18,30,34-37,39-47,51-53,87-88H,7-8,12-16,19-29,31-33,67-68H2,1-6H3,(H,73,89)(H,74,100)(H,75,95)(H,76,97)(H,77,93)(H,78,92)(H,79,99)(H,80,94)(H,81,98)(H,82,96)(H,90,91)(H,103,104)(H4,69,70,71)/p+2/t34-,35-,36?,37+,39-,40+,41?,42?,43-,44-,45?,46?,47-,51+,52+,53-/m0/s1
InChIKeySNQBAGJMMUOHHF-KAVUXNEDSA-P
CompositionPolymer Sequences: GLY-ARG-CYS-THR-LYS-SER-PLW-PRO-ILE-CYS-PHE-PRO-ASP
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count212
Chiral Atom Count16
Bond Count216
Aromatic Bond Count11