Chemical Components in the PDB

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P01 : Summary

Code

P01

One-letter code

X

Molecule name

2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL

Synonyms

PURVALANOL A

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-({6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
OpenEye OEToolkits 1.5.0 (2R)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-yl-purin-2-yl]amino]-3-methyl-butan-1-ol

Formula

C19 H25 Cl N6 O

Formal charge

0

Molecular weight

388.894 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
SMILES CACTVS 3.341 CC(C)[CH](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl
Canonical SMILES CACTVS 3.341 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

IUPAC InChI key

PMXCMJLOPOFPBT-HNNXBMFYSA-N
P01

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned