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- ChemComp-BD5: N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine -

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Basic information

EntryDatabase: PDB chemical components / ID: BD5
NameName: N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine

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Chemical information

Composition
Formula: C35H35N3O8 / Number of atoms: 81 / Formula weight: 625.668 / Formal charge: 0
Others

3hxb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BD5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HXB
History
Create componentJun 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / 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(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)Cc3ccccc3)Cc4ccc(O)cc4
CACTVS 3.341OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccc(cc3)O)NC(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC(=O)[C@@H](Cc3ccc(cc3)O)NC(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C35H35N3O8/c39-27-15-11-24(12-16-27)20-30(38-35(45)46-22-26-9-5-2-6-10-26)33(42)36-29(19-23-7-3-1-4-8-23)32(41)37-31(34(43)44)21-25-13-17-28(40)18-14-25/h1-18,29-31,39-40H,19-22H2,(H,36,42)(H,37,41)(H,38,45)(H,43,44)/t29-,30+,31-/m0/s1

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InChIKey

InChI 1.03NYJFXELTSYMIOY-YPKYBTACSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine
OpenEye OEToolkits 1.5.0(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-phenylmethoxycarbonylamino-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-3hxb:
Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 6)

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