Chemical Components in the PDB

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G7V : Summary

Code

G7V

One-letter code

X

Molecule name

4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
OpenEye OEToolkits 2.0.6 4-[[(2~{S},4~{R})-1-ethanoyl-2-methyl-6-(1~{H}-pyrazol-3-yl)-3,4-dihydro-2~{H}-quinolin-4-yl]amino]benzenecarbonitrile

Formula

C22 H21 N5 O

Formal charge

0

Molecular weight

371.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4
SMILES CACTVS 3.385 C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILES OpenEye OEToolkits 2.0.6 CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N

IUPAC InChI

InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1

IUPAC InChI key

DFHREBKXJWXHKG-LHSJRXKWSA-N
G7V

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-14

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned