Chemical Components in the PDB

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B7H : Summary

Code

B7H

One-letter code

X

Molecule name

5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile

Formula

C15 H13 F N4 O

Formal charge

0

Molecular weight

284.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N
Canonical SMILES CACTVS 3.385 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N

IUPAC InChI

InChI=1S/C15H13FN4O/c1-7-11(6-17)19-20-12(7)8-4-9-13(10(16)5-8)18-14(21)15(9,2)3/h4-5H,1-3H3,(H,18,21)(H,19,20)

IUPAC InChI key

OQCSCPAZLQNXQT-UHFFFAOYSA-N
B7H

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned