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- ChemComp-343: (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1-({N-[(BEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 343
NameName: (2S)-(3-{[amino(imino)methyl]amino}phenyl){[(S)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}acetic acid

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Chemical information

Composition
Formula: C30H36N5O9P / Number of atoms: 81 / Formula weight: 641.609 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 343 / Ideal coordinates details: Corina V3.40
History
Create componentApr 26, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=P(O)(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)C(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccc(O)cc3)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P](O)(=O)O[CH](C(O)=O)c3cccc(NC(N)=N)c3
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)O[C@H](C(O)=O)c3cccc(NC(N)=N)c3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O

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InChI

InChI 1.03InChI=1S/C30H36N5O9P/c1-18(2)27(45(41,42)44-25(28(38)39)21-9-6-10-22(16-21)33-29(31)32)35-26(37)24(15-19-11-13-23(36)14-12-19)34-30(40)43-17-20-7-4-3-5-8-20/h3-14,16,18,24-25,27,36H,15,17H2,1-2H3,(H,34,40)(H,35,37)(H,38,39)(H,41,42)(H4,31,32,33)/t24-,25-,27+/m0/s1

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InChIKey

InChI 1.03YRZNVYCMTZKRPJ-OHSXHVKISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-{[(S)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}(3-carbamimidamidophenyl)ethanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-(3-carbamimidamidophenyl)-2-[hydroxy-[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-phenylmethoxycarbonylamino-propanoyl]amino]-2-methyl-propyl]phosphoryl]oxy-ethanoic acid

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PDB entries

Showing all 1 items

PDB-2pjc:
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B ({(R)-1-[(S)-2-Benzyloxycarbonylamino-3-(4-hydroxy-phenyl)-propionylamino]-2-methyl-propyl}-hydroxy-phosphinoyloxy)-(3-guanidino-phenyl)-acetic acid COMPLEX

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