Chemical Components in the PDB

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14R : Summary

Code

14R

One-letter code

X

Molecule name

5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
OpenEye OEToolkits 1.7.6 2-ethyl-5-(phenylmethyl)-3-[(1S)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-c]pyridin-4-one

Formula

C31 H27 N7 O

Formal charge

0

Molecular weight

513.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7
SMILES CACTVS 3.370 CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[CH]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
SMILES OpenEye OEToolkits 1.7.6 CCc1nc2c(n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7
Canonical SMILES CACTVS 3.370 CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1nc2c(n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7

IUPAC InChI

InChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1

IUPAC InChI key

QAYQVTMHUMLSNG-MHZLTWQESA-N
14R

wwPDB Information

Atom count

66 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-09

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned