Chemical Components in the PDB

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P37 : Summary

Code

P37

One-letter code

X

Molecule name

N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
OpenEye OEToolkits 1.5.0 N-cyclopropyl-3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[5,4-b]pyridin-4-yl]amino]-4-methyl-benzamide

Formula

C24 H21 F2 N5 O2

Formal charge

0

Molecular weight

449.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1CC1)c2cc(c(cc2)C)NC=4c3cnn(c3N(C(=O)C=4)C)c5ccc(F)cc5F
SMILES CACTVS 3.341 CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1NC2=CC(=O)N(c3c2cnn3c4ccc(cc4F)F)C)C(=O)NC5CC5
Canonical SMILES CACTVS 3.341 CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1NC2=CC(=O)N(c3c2cnn3c4ccc(cc4F)F)C)C(=O)NC5CC5

IUPAC InChI

InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)

IUPAC InChI key

WMEYCLAVMZKZCS-UHFFFAOYSA-N
P37

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned