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BioLiP

PDB CCD ID: I1H
Number of entries in BioLiP: 1
Chemical formula: C27 H29 Cl2 N3 O3
InChI: InChI=1S/C27H29Cl2N3O3/c1-34-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)
InChIKey: UVSAHJWEJXWVGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccc(c(Cl)c1)CCOc2c(OC)ccc(c2)C(=O)NCC4CCN(c3ccncc3)CC4
OpenEye OEToolkits 1.5.0COc1ccc(cc1OCCc2ccc(cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4
CACTVS 3.341COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4
Name:3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE
ChEMBL: CHEMBL96434
ZINC: ZINC000013643398
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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