Chemical Components in the PDB

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PVB : Summary

Code

PVB

One-letter code

X

Molecule name

PURVALANOL B

Synonyms

2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid
OpenEye OEToolkits 1.6.1 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid

Formula

C20 H25 Cl N6 O3

Formal charge

0

Molecular weight

432.904 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
SMILES CACTVS 3.352 CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
SMILES OpenEye OEToolkits 1.6.1 CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
Canonical SMILES CACTVS 3.352 CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O

IUPAC InChI

InChI=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

IUPAC InChI key

ZKDXRFMOHZVXSG-HNNXBMFYSA-N
PVB

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned