Chemical Components in the PDB

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BIN : Summary

Code

BIN

One-letter code

X

Molecule name

2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYCARBONYL-6-METHYL-PYRIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(1-methylethoxy)carbonyl]pyridinium
OpenEye OEToolkits 1.5.0 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-pyridin-1-ium-2,3-dicarboxylic acid

Formula

C20 H21 Cl N O6

Formal charge

1

Molecular weight

406.837 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)C)c1c(c(c([n+](c1C)CC)C(=O)O)C(=O)O)c2ccccc2Cl
SMILES CACTVS 3.341 CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(O)=O)c1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC[n+]1c(c(c(c(c1C(=O)O)C(=O)O)c2ccccc2Cl)C(=O)OC(C)C)C
Canonical SMILES CACTVS 3.341 CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(O)=O)c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[n+]1c(c(c(c(c1C(=O)O)C(=O)O)c2ccccc2Cl)C(=O)OC(C)C)C

IUPAC InChI

InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1

IUPAC InChI key

HMSIYRVIPQHZBI-UHFFFAOYSA-O
BIN

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned