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- ChemComp-CBL: CHLORAMBUCIL -

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Basic information

EntryDatabase: PDB chemical components / ID: CBL
NameName: chlorambucil
Commentmedication, chemotherapy*YM

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Chemical information

Composition
Formula: C14H19Cl2NO2 / Number of atoms: 38 / Formula weight: 304.212 / Formal charge: 0
Others

21gs
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBL / Model coordinates PDB-ID: 21GS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
OpenEye OEToolkits 1.5.0c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03JCKYGMPEJWAADB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
OpenEye OEToolkits 1.5.04-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-3csj:
Human glutathione s-transferase p1-1 in complex with chlorambucil

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