PRD_000842

PTA-SFTI INHIBITOR

PRD_000842 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4ABI.

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Chemical Component Summary

NamePTA-SFTI INHIBITOR
Identifiersn/a
FormulaC66 H106 N20 O18 S2
Molecular Weight1,531.801
TypePEPTIDE-LIKE
Isomeric SMILESCC[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]2c3cn(nn3)[C@H](C(=O)N1)C)[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
InChIInChI=1S/C66H104N20O18S2/c1-7-34(3)51-61(99)78-45(58(96)74-41(27-38-17-10-9-11-18-38)63(101)85-26-16-22-48(85)60(98)75-42(65(103)104)28-50(90)91)32-105-106-33-46(77-55(93)39(72-49(89)29-68)20-14-24-71-66(69)70)59(97)81-53(37(6)88)62(100)73-40(19-12-13-23-67)56(94)76-44(31-87)57(95)80-52(35(4)8-2)64(102)84-25-15-21-47(84)43-30-86(83-82-43)36(5)54(92)79-51/h9-11,17-18,30,34-37,39-42,44-48,51-53,87-88H,7-8,12-16,19-29,31-33,67-68H2,1-6H3,(H,72,89)(H,73,100)(H,74,96)(H,75,98)(H,76,94)(H,77,93)(H,78,99)(H,79,92)(H,80,95)(H,81,97)(H,90,91)(H,103,104)(H4,69,70,71)/p+2/t34-,35-,36-,37+,39-,40+,41+,42?,44-,45-,46?,47-,48?,51+,52+,53-/m0/s1
InChIKeyIWUGMLMNVLPFNV-KZXZLDPGSA-P
CompositionPolymer Sequences: GLY-ARG-CYS-THR-LYS-SER-ILE-PLF-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