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- ChemComp-2F7: N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2F7
NameName: N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

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Chemical information

Composition
Formula: C21H29FN3O11P / Number of atoms: 66 / Formula weight: 549.441 / Formal charge: 0
Others

4p44

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2F7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P44
History
Create componentMar 21, 2014
Modify descriptorSep 5, 2014
Initial releaseMay 20, 2015
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 12.01O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)CC
CACTVS 3.385CC[CH](C)[CH](NC(=O)c1ccc(F)cc1)C(=O)N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC[C@@H](C)[C@@H](C(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F

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InChI

InChI 1.03InChI=1S/C21H29FN3O11P/c1-3-11(2)17(24-18(28)12-4-6-13(22)7-5-12)19(29)23-15(21(32)33)10-36-37(34,35)25-14(20(30)31)8-9-16(26)27/h4-7,11,14-15,17H,3,8-10H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)(H,32,33)(H2,25,34,35)/t11-,14+,15+,17+/m1/s1

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InChIKey

InChI 1.03RRPCLWZKRJZYQY-ZUFFMMDNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
OpenEye OEToolkits 1.9.2(2S)-2-[[[(2S)-2-[[(2S,3R)-2-[(4-fluorophenyl)carbonylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4p44:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a phosphoramidate inhibitor JRB-4-81

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