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- ChemComp-24Z: 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 24Z
NameName: 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid

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Chemical information

Composition
Formula: C17H19N5O5 / Number of atoms: 46 / Formula weight: 373.363 / Formal charge: 0
Others

3rpo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 24Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RPO
History
Create componentApr 28, 2011
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 12.01O=C(O)CCCNc2cc(NCc1cccnc1)c(C(=O)N)cc2[N+]([O-])=O
CACTVS 3.370NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O
OpenEye OEToolkits 1.7.2c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O
OpenEye OEToolkits 1.7.2c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C17H19N5O5/c18-17(25)12-7-15(22(26)27)14(20-6-2-4-16(23)24)8-13(12)21-10-11-3-1-5-19-9-11/h1,3,5,7-9,20-21H,2,4,6,10H2,(H2,18,25)(H,23,24)

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InChIKey

InChI 1.03UOLGTPNXRYIVCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid
OpenEye OEToolkits 1.7.24-[[4-aminocarbonyl-2-nitro-5-(pyridin-3-ylmethylamino)phenyl]amino]butanoic acid

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PDB entries

Showing all 1 items

PDB-3rpo:
CDK2 in complex with inhibitor KVR-1-156

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