BioLiP

PDB

BioLiP

PDB CCD ID:

RD0

Number of entries in BioLiP:

Chemical formula:

C28 H38 N4 S

InChI:

InChI=1S/C28H38N4S/c1-2-12-28(13-3-1,32-16-4-5-17-32)26-21-30-27(33-26)24-6-7-25-23(20-24)11-19-31(25)18-10-22-8-14-29-15-9-22/h6-7,11,19-22,29H,1-5,8-10,12-18H2

InChIKey:

KBPMYBYNCAAYSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CCCCC1(c5sc(c2cc3c(cc2)n(cc3)CCC4CCNCC4)nc5)N6CCCC6
OpenEye OEToolkits 2.0.6	c1cc2c(ccn2CCC3CCNCC3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
CACTVS 3.385	C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCC6CCNCC6)ccc5c4

Name:

1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

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).