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- ChemComp-PVB: PURVALANOL B -

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Basic information

EntryDatabase: PDB chemical components / ID: PVB
NameName: purvalanol B
Synonyms: 2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID

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Chemical information

Composition
Formula: C20H25ClN6O3 / Number of atoms: 55 / Formula weight: 432.904 / Formal charge: 0
Others

1v0p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1V0P
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
CACTVS 3.352CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.6.1CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.6.1CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1

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InChIKey

InChI 1.03ZKDXRFMOHZVXSG-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid
OpenEye OEToolkits 1.6.12-chloro-4-[[2-[[(2R)-1-hydroxy-3-methyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid

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PDB entries

Showing all 4 items

PDB-1ckp:
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR PURVALANOL B

PDB-1v0p:
Structure of P. falciparum PfPK5-Purvalanol B ligand complex

PDB-2x7g:
Structure of human serine-arginine-rich protein-specific kinase 2 (SRPK2) bound to purvalanol B

PDB-6bl8:
Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models

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