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- ChemComp-OPT: S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: OPT
NameName: S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide

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Chemical information

Composition
Formula: C47H55N7O5S / Number of atoms: 115 / Formula weight: 830.048 / Formal charge: 0
Others

3bc3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OPT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BC3
History
Create componentNov 13, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccc(O)cc2)CCCNC(N)N)CSCc3ccccc3)Cc5ccc(c4ccccc4)cc5
CACTVS 3.341NC(N)NCCC[CH](NC(=O)[CH](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(N)N)NC(=O)C(CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(N)N)NC(=O)[C@H](CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1

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InChIKey

InChI 1.03IMZNRHOMBTZKJS-IWSHAHEXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
OpenEye OEToolkits 1.5.0(2R)-2-[[(2R)-3-benzylsulfanyl-2-[2-(4-phenylphenyl)ethanoylamino]propanoyl]amino]-5-(diaminomethylamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]pentanamide

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PDB entries

Showing all 1 items

PDB-3bc3:
Exploring inhibitor binding at the S subsites of cathepsin L

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