Chemical Components in the PDB

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NJV : Summary

Code

NJV

One-letter code

X

Molecule name

5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide

Synonyms

Selonsertib, GS-4997

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
OpenEye OEToolkits 2.0.7 5-(4-cyclopropylimidazol-1-yl)-2-fluoranyl-4-methyl-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide

Formula

C24 H24 F N7 O

Formal charge

0

Molecular weight

445.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(cc(c(n2cc(C1CC1)nc2)cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F
SMILES CACTVS 3.385 CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n4)c5nncn5C(C)C)F
Canonical SMILES CACTVS 3.385 CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n4)c5nncn5C(C)C)F

IUPAC InChI

InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)

IUPAC InChI key

YIDDLAAKOYYGJG-UHFFFAOYSA-N
NJV

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-15

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned