Chemical Components in the PDB

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0CV : Summary

Code

0CV

One-letter code

X

Molecule name

6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
OpenEye OEToolkits 1.7.6 6-methoxy-3,8-dimethyl-4-piperazin-1-yl-1H-pyrazolo[3,4-b]quinoline

Formula

C17 H21 N5 O

Formal charge

0

Molecular weight

311.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
SMILES CACTVS 3.370 COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC
Canonical SMILES CACTVS 3.370 COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC

IUPAC InChI

InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)

IUPAC InChI key

LRBQTFPUUPFJQW-UHFFFAOYSA-N
0CV

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-09

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned