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- ChemComp-1C5: [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALA... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 1C5
NameName: [[O-phosphono-N-acetyl-tyrosinyl]-glutamyl-3[cyclohexylmethyl]alaninyl]-amine

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Chemical information

Composition
Formula: C26H39N4O10P / Number of atoms: 80 / Formula weight: 598.582 / Formal charge: 0
Others

1bkm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1C5 / Model coordinates PDB-ID: 1BKM
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N)CCC2CCCCC2)CCC(=O)O
CACTVS 3.341CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC2CCCCC2)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC2CCCCC2)C(=O)N

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC2CCCCC2)C(=O)N

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InChI

InChI 1.03InChI=1S/C26H39N4O10P/c1-16(31)28-22(15-18-7-10-19(11-8-18)40-41(37,38)39)26(36)30-21(13-14-23(32)33)25(35)29-20(24(27)34)12-9-17-5-3-2-4-6-17/h7-8,10-11,17,20-22H,2-6,9,12-15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,30,36)(H,32,33)(H2,37,38,39)/t20-,21+,22+/m1/s1

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InChIKey

InChI 1.03MYZLOAXXVDGNMQ-FSSWDIPSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acetyl-O-phosphono-L-tyrosyl-N-[(1R)-1-carbamoyl-3-cyclohexylpropyl]-L-alpha-glutamine
OpenEye OEToolkits 1.5.0(4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2R)-1-amino-4-cyclohexyl-1-oxo-butan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1bkm:
COCRYSTAL STRUCTURE OF D-AMINO ACID SUBSTITUTED PHOSPHOPEPTIDE COMPLEX

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