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BioLiP

PDB CCD ID: 7VM
Number of entries in BioLiP: 4
Chemical formula: C28 H34 N4 O2
InChI: InChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3
InChIKey: VUIITYLFSAXKIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNCCN1CCC(CC1)c2cc(ccn2)CN(C)C(=O)c3cccc(c3)Oc4ccccc4
CACTVS 3.385CNCCN1CCC(CC1)c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2
ACDLabs 12.01C1CN(CCC1c2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)CCNC
Name:N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
ChEMBL: CHEMBL4559961
ZINC: ZINC000584905460
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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