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- ChemComp-11B: (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 11B
NameName: (5R,6S,8S)-8-(3-{[amino(imino)methyl]amino}phenyl)-6-hydroxy-3-oxo-5-pentyl-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide

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Chemical information

Composition
Formula: C23H31N4O7P / Number of atoms: 66 / Formula weight: 506.489 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11B / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 20, 2007
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(OCc1ccccc1)NC(CCCCC)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O
CACTVS 3.341CCCCC[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(CCCCC)NC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](CCCCC)NC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C23H31N4O7P/c1-2-3-5-13-19(27-23(30)33-15-16-9-6-4-7-10-16)35(31,32)34-20(21(28)29)17-11-8-12-18(14-17)26-22(24)25/h4,6-12,14,19-20H,2-3,5,13,15H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H4,24,25,26)/t19-,20+/m1/s1

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InChIKey

InChI 1.03XFGOBDZHGXXQBF-UXHICEINSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R,6S,8S)-8-(3-carbamimidamidophenyl)-6-hydroxy-3-oxo-5-pentyl-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
OpenEye OEToolkits 1.5.0(2S)-2-(3-carbamimidamidophenyl)-2-[hydroxy-[(1R)-1-phenylmethoxycarbonylaminohexyl]phosphoryl]oxy-ethanoic acid

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PDB entries

Showing all 1 items

PDB-2pj5:
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B [((R)-1-Benzyloxycarbonylamino-hexyl)-hydroxy-phosphinoyloxy]-(3-guanidino-phenyl)-acetic acid COMPLEX

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