Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CBB : Summary

Code

CBB

One-letter code

X

Molecule name

1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate

Formula

C25 H23 N5 O2

Formal charge

0

Molecular weight

425.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(N)=N)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(n2Cc3cccc(c3)C(=N)N)C(=O)OCc4cccc(c4)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(N)=N)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/c1cccc(c1)Cn2c3ccccc3cc2C(=O)OCc4cccc(c4)/C(=N\[H])/N)\N

IUPAC InChI

InChI=1S/C25H23N5O2/c26-23(27)19-8-3-5-16(11-19)14-30-21-10-2-1-7-18(21)13-22(30)25(31)32-15-17-6-4-9-20(12-17)24(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)

IUPAC InChI key

ZJZBBFMRHRUCQD-UHFFFAOYSA-N
CBB

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-15

Last modified at

2021-10-18

Status

Released

Obsoleted

Not Assigned