BioLiP

PDB

BioLiP

PDB CCD ID:

M9S

Number of entries in BioLiP:

Chemical formula:

C26 H34 N4 S

InChI:

InChI=1S/C26H34N4S/c1-2-11-26(12-3-1,30-14-4-5-15-30)24-18-28-25(31-24)21-8-9-23-20(17-21)10-16-29(23)19-22-7-6-13-27-22/h8-10,16-18,22,27H,1-7,11-15,19H2/t22-/m0/s1

InChIKey:

QJVRHGDUROHLPF-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4
ACDLabs 12.01	N1(CCCC1)C2(CCCCC2)c6sc(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6
OpenEye OEToolkits 2.0.7	c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
CACTVS 3.385	C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[CH]6CCCN6)ccc5c4
OpenEye OEToolkits 2.0.7	c1cc2c(ccn2CC3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6

Name:

5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-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).