Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

312 : Summary

Code

312

One-letter code

X

Molecule name

2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE

Synonyms

CRA_17312

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-(5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-2'-methoxy-6-oxidobiphenyl-3-yl)butanedioate
OpenEye OEToolkits 1.5.0 (2R)-2-[3-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-5-(2-methoxyphenyl)-4-oxido-phenyl]butanedioate

Formula

C25 H20 N4 O6

Formal charge

-2

Molecular weight

472.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(c3ccccc3OC)c4
SMILES CACTVS 3.341 COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(N)=[NH2+])[CH](CC([O-])=O)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-]
Canonical SMILES CACTVS 3.341 COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(N)=[NH2+])[C@@H](CC([O-])=O)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-]

IUPAC InChI

InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t15-/m1/s1

IUPAC InChI key

HVNXYZZCSQONQC-OAHLLOKOSA-L
312

wwPDB Information

Atom count

55 (35 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