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BioLiP

PDB CCD ID: UC8
Number of entries in BioLiP: 1
Chemical formula: C35 H36 N6 O3
InChI: InChI=1S/C35H36N6O3/c1-3-32(42)38-27-13-14-30-31(20-27)41(35(44)39-30)28-15-17-40(18-16-28)22-23-9-11-25(12-10-23)33-29(24-7-5-4-6-8-24)19-26(21-37-33)34(43)36-2/h4-14,19-21,28H,3,15-18,22H2,1-2H3,(H,36,43)(H,38,42)(H,39,44)
InChIKey: DHCFQGXSUHCKEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)C(=O)NC)c6ccccc6
CACTVS 3.385CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1
Name:~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
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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