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80L : Summary

Code

80L

One-letter code

X

Molecule name

3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid

Formula

C16 H14 Cl N5 O5

Formal charge

0

Molecular weight

391.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2
Canonical SMILES CACTVS 3.385 OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2

IUPAC InChI

InChI=1S/C16H14ClN5O5/c17-9-6-14(22(26)27)13(18-4-3-15(23)24)7-11(9)19-8-1-2-10-12(5-8)21-16(25)20-10/h1-2,5-7,18-19H,3-4H2,(H,23,24)(H2,20,21,25)

IUPAC InChI key

KHVDBPVTFXQMEB-UHFFFAOYSA-N
80L

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-09

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned