Chemical Components in the PDB

pdbe.org/chem
spacer

CMI : Summary

Code

CMI

One-letter code

X

Molecule name

1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-carbamimidoylbenzyl)-N-(3,5-dimethylbenzyl)-4-methyl-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.0 1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-methyl-indole-2-carboxamide

Formula

C27 H28 N4 O

Formal charge

0

Molecular weight

424.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1cc(cc(c1)C)C)c3cc2c(cccc2n3Cc4cc(C(=[N@H])N)ccc4)C
SMILES CACTVS 3.341 Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)N
Canonical SMILES CACTVS 3.341 Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)/N

IUPAC InChI

InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32)

IUPAC InChI key

JSQZLEYFOOSZPU-UHFFFAOYSA-N
CMI

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

2002-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned