Chemical Components in the PDB

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CBL : Summary

Code

CBL

One-letter code

X

Molecule name

CHLORAMBUCIL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
OpenEye OEToolkits 1.5.0 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

Formula

C14 H19 Cl2 N O2

Formal charge

0

Molecular weight

304.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl
SMILES CACTVS 3.341 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl
Canonical SMILES CACTVS 3.341 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl

IUPAC InChI

InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

IUPAC InChI key

JCKYGMPEJWAADB-UHFFFAOYSA-N
CBL

wwPDB Information

Atom count

38 (19 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