BioLiP

PDB

BioLiP

PDB CCD ID:

QS4

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O

InChI:

InChI=1S/C17H22N2O/c1-12-7-5-6-10-19(12)11-16(20)17-13(2)18-15-9-4-3-8-14(15)17/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3/t12-/m1/s1

InChIKey:

VMIOFZFIOOEUFH-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCC[C@H]3C
ACDLabs 12.01	C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C
CACTVS 3.385	C[C@@H]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23
OpenEye OEToolkits 2.0.7	Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCCC3C
CACTVS 3.385	C[CH]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23

Name:

1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one

ZINC:

ZINC000000507896

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).