Chemical Components in the PDB

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1NG : Summary

Code

1NG

One-letter code

X

Molecule name

1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone
OpenEye OEToolkits 1.6.1 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

Formula

C20 H22 F3 N3 O

Formal charge

0

Molecular weight

377.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4
SMILES CACTVS 3.352 FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
Canonical SMILES CACTVS 3.352 FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4

IUPAC InChI

InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2

IUPAC InChI key

PGXLUSOTMSRODM-UHFFFAOYSA-N
1NG

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned