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- ChemComp-BLP: (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)HYDRAZINYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: BLP
NameName: (5-hydroxy-6-methyl-4-((2-(2-(2-nitrobenzamido)acetyl)hydrazinyl)methyl)pyridin-3-yl)methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C17H20N5O9P / Number of atoms: 52 / Formula weight: 469.343 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BLP
History
Create componentApr 28, 2006
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 10.04[O-][N+](=O)c1ccccc1C(=O)NCC(=O)NNCc2c(cnc(c2O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNNC(=O)CNC(=O)c2ccccc2[N+]([O-])=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNNC(=O)CNC(=O)c2ccccc2[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNNC(=O)CNC(=O)c2ccccc2[N+]([O-])=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNNC(=O)CNC(=O)c2ccccc2[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C17H20N5O9P/c1-10-16(24)13(11(6-18-10)9-31-32(28,29)30)7-20-21-15(23)8-19-17(25)12-4-2-3-5-14(12)22(26)27/h2-6,20,24H,7-9H2,1H3,(H,19,25)(H,21,23)(H2,28,29,30)

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InChIKey

InChI 1.03AJHNLRARXNOGMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5-hydroxy-6-methyl-4-{[2-({[(2-nitrophenyl)carbonyl]amino}acetyl)hydrazino]methyl}pyridin-3-yl)methyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[5-hydroxy-6-methyl-4-[[2-[2-[(2-nitrophenyl)carbonylamino]ethanoyl]hydrazinyl]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2gqn:
Cystathionine Beta-Lyase (CBL) from Escherichia Coli in complex with N-Hydrazinocarbonylmethyl-2-Nitro-Benzamide

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