Chemical Components in the PDB

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D2A : Summary

Code

D2A

One-letter code

X

Molecule name

2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-benzimidazole-6-carboximidamide
OpenEye OEToolkits 1.5.0 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide

Formula

C21 H18 N6

Formal charge

0

Molecular weight

354.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4
SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(=N)N)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(=N)N)/N

IUPAC InChI

InChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)

IUPAC InChI key

MIMVUHYHAXPADM-UHFFFAOYSA-N
D2A

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned