BioLiP

PDB

BioLiP

PDB CCD ID:

RQY

Number of entries in BioLiP:

Chemical formula:

C23 H29 N3

InChI:

InChI=1S/C23H29N3/c1-14(2)22-20-13-18(17-7-9-24-10-8-17)5-6-21(20)26-23(22)19-11-15(3)25-16(4)12-19/h5-6,11-14,17,24,26H,7-10H2,1-4H3

InChIKey:

XSXCQWXAFRASGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(CCNCC1)c4ccc3nc(c2cc(nc(C)c2)C)c(c3c4)C(C)C
OpenEye OEToolkits 2.0.7	Cc1cc(cc(n1)C)c2c(c3cc(ccc3[nH]2)C4CCNCC4)C(C)C
CACTVS 3.385	CC(C)c1c([nH]c2ccc(cc12)C3CCNCC3)c4cc(C)nc(C)c4

Name:

2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole

ChEMBL:

CHEMBL5201891

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).