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847 : Summary

Code

847

One-letter code

X

Molecule name

2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-(3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate
OpenEye OEToolkits 1.5.0 (2R)-2-[3-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-5-bromo-4-oxido-phenyl]butanedioate

Formula

C18 H13 Br N4 O5

Formal charge

-2

Molecular weight

445.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)CC(C([O-])=O)c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[CH](CC([O-])=O)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C(CC(=O)[O-])C(=O)[O-]
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[C@@H](CC([O-])=O)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-]

IUPAC InChI

InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1

IUPAC InChI key

SJMNJNRKVVVGRB-SECBINFHSA-L
847

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned