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BioLiP

PDB CCD ID: D56
Number of entries in BioLiP: 1
Chemical formula: C24 H32 Cl N3 O3
InChI: InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
InChIKey: CKBBGCJYKCLKHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(c3)C)OCCN)C
ACDLabs 10.04O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2OCC)N3CCCCC3
CACTVS 3.341CCOc1c(Cl)cc(cc1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3
Name:4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
ChEMBL: CHEMBL253825
DrugBank: DB07626
ZINC: ZINC000016052613
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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