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BioLiP

PDB CCD ID: 756
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N3 O2
InChI: InChI=1S/C22H21N3O2/c1-14-11-17-12-15(8-9-20(17)27-14)22(26)25-10-4-5-16(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-9,11-12,16H,4-5,10,13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKey: PWUXNVBUFJIXEG-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc2cc(ccc2o1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4
CACTVS 3.385Cc1oc2ccc(cc2c1)C(=O)N3CCC[CH](C3)c4[nH]c5ccccc5n4
CACTVS 3.385Cc1oc2ccc(cc2c1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4
ACDLabs 12.01O=C(c1ccc2oc(cc2c1)C)N3CC(CCC3)c4nc5c(n4)cccc5
OpenEye OEToolkits 2.0.4Cc1cc2cc(ccc2o1)C(=O)N3CCCC(C3)c4[nH]c5ccccc5n4
Name:[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl](2-methyl-1-benzofuran-5-yl)methanone;
2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
ZINC: ZINC000072481333
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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