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BioLiP

PDB CCD ID: I0Z
Number of entries in BioLiP: 1
Chemical formula: C29 H39 N5 O2
InChI: InChI=1S/C29H39N5O2/c1-20(2)32-14-11-23(12-15-32)29(36)33-13-7-8-22(17-33)18-34-26-10-6-5-9-25(26)30-27(34)24-16-21(3)28(35)31(4)19-24/h5-6,9-10,16,19-20,22-23H,7-8,11-15,17-18H2,1-4H3/t22-/m1/s1
InChIKey: WSHVXKCBHNIVJO-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)N1CCC(CC1)C(=O)N2CCC[C@H](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
CACTVS 3.385CC(C)N1CCC(CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2C[C@@H]4CCCN(C4)C(=O)C5CCN(CC5)C(C)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCCN(C4)C(=O)C5CCN(CC5)C(C)C
Name:1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one
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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