Chemical Components in the PDB

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D83 : Summary

Code

D83

One-letter code

X

Molecule name

2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide
OpenEye OEToolkits 1.7.2 2-[4-(4-carbamimidoylphenyl)phenyl]-1H-indole-6-carboximidamide

Formula

C22 H19 N5

Formal charge

0

Molecular weight

353.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N@H]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=[N@H])N)cc4
SMILES CACTVS 3.370 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1c2ccc(cc2)C(=N)N)c3cc4ccc(cc4[nH]3)C(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.2 [H]/N=C(/c1ccc(cc1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N\[H])/N)\N

IUPAC InChI

InChI=1S/C22H19N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-17-9-10-18(22(25)26)12-20(17)27-19/h1-12,27H,(H3,23,24)(H3,25,26)

IUPAC InChI key

UCQUHTKKHKLNML-UHFFFAOYSA-N
D83

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-11

Last modified at

2012-09-07

Status

Released

Obsoleted

Not Assigned