BioLiP

PDB

BioLiP

PDB CCD ID:

CJQ

Number of entries in BioLiP:

Chemical formula:

C21 H28 N4 O3 S

InChI:

InChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/m1/s1

InChIKey:

VZOLINZYKOLXAC-RBSFLKMASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1nc(c2c3c(sc2n1)CC[C@@H]3CC(=O)N)OC4CCC(CC4)N5CCOCC5
CACTVS 3.385	NC(=O)C[CH]1CCc2sc3ncnc(O[CH]4CC[CH](CC4)N5CCOCC5)c3c12
OpenEye OEToolkits 2.0.6	c1nc(c2c3c(sc2n1)CCC3CC(=O)N)OC4CCC(CC4)N5CCOCC5
CACTVS 3.385	NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@H](CC4)N5CCOCC5)c3c12

Name:

2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide

ChEMBL:

CHEMBL3361254

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).