SEQ2FUN

BioLiP

PDB CCD ID: CBL
Number of entries in BioLiP: 1
Chemical formula: C14 H19 Cl2 N O2
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)
InChIKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
OpenEye OEToolkits 1.5.0c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl
ACDLabs 10.04ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl
Name:CHLORAMBUCIL
ChEMBL: CHEMBL515
DrugBank: DB00291
ZINC: ZINC000000001115
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).