Chemical Components in the PDB

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693 : Summary

Code

693

One-letter code

X

Molecule name

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

Synonyms

CRA_17693

Systematic names

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

Formula

C24 H17 F N4 O5

Formal charge

-2

Molecular weight

460.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(c3ccccc3F)c4
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4F)[CH](CC([O-])=O)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])F
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4F)[C@@H](CC([O-])=O)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])F

IUPAC InChI

InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1

IUPAC InChI key

XCOFROALSAFROV-CQSZACIVSA-L
693

wwPDB Information

Atom count

51 (34 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