Chemical Components in the PDB

pdbe.org/chem
spacer

0QY : Summary

Code

0QY

One-letter code

X

Molecule name

N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide
OpenEye OEToolkits 1.7.6 (2S)-N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]pyrrolidine-2-carboxamide

Formula

C21 H21 N5 O

Formal charge

0

Molecular weight

359.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2ccc1nc(nc1c2)Cc4c3ccccc3nc4)C5NCCC5
SMILES CACTVS 3.370 O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[CH]5CCCN5
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)C5CCCN5
Canonical SMILES CACTVS 3.370 O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[C@@H]5CCCN5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)[C@@H]5CCCN5

IUPAC InChI

InChI=1S/C21H21N5O/c27-21(18-6-3-9-22-18)24-14-7-8-17-19(11-14)26-20(25-17)10-13-12-23-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,11-12,18,22-23H,3,6,9-10H2,(H,24,27)(H,25,26)/t18-/m0/s1

IUPAC InChI key

FSUGJBWDOIVSMH-SFHVURJKSA-N
0QY

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-18

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned