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- ChemComp-528: (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 528
NameName: (2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid

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Chemical information

Composition
Formula: C23H33N2O6PS / Number of atoms: 66 / Formula weight: 496.557 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 528 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 20, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / PubChem_TPharma / 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=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCCc2ccccc2
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)CCCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)CCCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)CCCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1

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InChIKey

InChI 1.03WFFOOKSVFDUPDH-FCHUYYIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]phosphoryl]propanoic acid

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PDB entries

Showing all 1 items

PDB-2piy:
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B (S)-2-(3-Aminomethyl-phenyl)-3-{hydroxy-[(R)-2-methyl-1-(3-phenyl-propane-1-sulfonylamino)-propyl]-phosphinoyl}-propionic acid {ZK 528} COMPLEX

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