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BioLiP

PDB CCD ID: 5MO
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N3 O2
InChI: InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)
InChIKey: WRSHTQDXMYHGIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5
ACDLabs 12.01C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4
Name:N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
ChEMBL: CHEMBL3800374
ZINC: ZINC000263621185
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)(download the PDF file).
  • 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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