Chemical Components in the PDB

pdbe.org/chem
spacer

6TI : Summary

Code

6TI

One-letter code

X

Molecule name

(2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide

Formula

C25 H28 N4 O3

Formal charge

0

Molecular weight

432.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCCC3C(=O)Nc4cccc5c4cn[nH]5
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5[nH]ncc45
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5c4cn[nH]5

IUPAC InChI

InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1

IUPAC InChI key

KRGAGJKQQRBFEC-JOCHJYFZSA-N
6TI

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-27

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned