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- ChemComp-059: (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 059
NameName: (2S)-2-[3-(aminomethyl)phenyl]-3-{(S)-hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid

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Chemical information

Composition
Formula: C22H31N2O6PS / Number of atoms: 63 / Formula weight: 482.53 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 20, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)CCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)CCc1ccccc1)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)CCc1ccccc1)[P@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1

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InChIKey

InChI 1.03CTQDLSDUHUFBQW-LEWJYISDSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2pj6:
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-{hydroxy-[(R)-2-methyl-1-(2-phenyl-ethanesulfonylamino)-propyl]-phosphinoyl}-propionic acid COMPLEX

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