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- ChemComp-TR1: 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TR1
NameName: 2-(2-{2-[(biphenyl-4-ylmethyl)-amino]-3-mercapto-pentanoylamino}-acetylamino)-3-methyl-butyric acid methyl ester

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Chemical information

Composition
Formula: C24H31N3O4S / Number of atoms: 63 / Formula weight: 457.586 / Formal charge: 0
Others

1c3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TR1 / Model coordinates PDB-ID: 1C3I
History
Create componentAug 3, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OC)C(NC(=O)CNC(=O)C(NCc1ccc(cc1)c2ccccc2)CS)C(C)C
CACTVS 3.341COC(=O)[CH](NC(=O)CNC(=O)[CH](CS)NCc1ccc(cc1)c2ccccc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)OC)NC(=O)CNC(=O)C(CS)NCc1ccc(cc1)c2ccccc2

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)OC)NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2

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InChI

InChI 1.03InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1

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InChIKey

InChI 1.03QFAWBPLETHINFK-UNMCSNQZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-(biphenyl-4-ylmethyl)-L-cysteinylglycyl-L-valinate
OpenEye OEToolkits 1.5.0methyl (2S)-3-methyl-2-[2-[[(2R)-2-[(4-phenylphenyl)methylamino]-3-sulfanyl-propanoyl]amino]ethanoylamino]butanoate

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PDB entries

Showing all 2 items

PDB-1c3i:
HUMAN STROMELYSIN-1 CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812

PDB-1c8t:
HUMAN STROMELYSIN-1 (E202Q) CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812

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