Chemical Components in the PDB

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O0A : Summary

Code

O0A

One-letter code

X

Molecule name

3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
OpenEye OEToolkits 2.0.7 3-methyl-~{N}-[(4~{S},5~{S})-3-methyl-4-(4-methylphenyl)-6-oxidanylidene-1-phenyl-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-5-yl]benzamide

Formula

C28 H26 N4 O2

Formal charge

0

Molecular weight

450.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C
SMILES CACTVS 3.385 Cc1ccc(cc1)[CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(=O)c4cccc(c4)C)c5ccccc5)C
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C

IUPAC InChI

InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1

IUPAC InChI key

WMAFBTHYXHDENE-DQEYMECFSA-N
O0A

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-03

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned