BioLiP

PDB

BioLiP

PDB CCD ID:

756

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cc2cc(ccc2o1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4
CACTVS 3.385	Cc1oc2ccc(cc2c1)C(=O)N3CCC[CH](C3)c4[nH]c5ccccc5n4
CACTVS 3.385	Cc1oc2ccc(cc2c1)C(=O)N3CCC[C@@H](C3)c4[nH]c5ccccc5n4
ACDLabs 12.01	O=C(c1ccc2oc(cc2c1)C)N3CC(CCC3)c4nc5c(n4)cccc5
OpenEye OEToolkits 2.0.4	Cc1cc2cc(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, Lydia 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).