BioLiP

PDB

BioLiP

PDB CCD ID:

1KQ

Number of entries in BioLiP:

Chemical formula:

C29 H32 N6 O S

InChI:

InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1

InChIKey:

ZIUDADZJCKGWKR-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ncn1)c2ccc3c(c2)CCC3N4CC5(C4)CCN(CC5)C(=O)Cc6cn7cc(sc7n6)C
OpenEye OEToolkits 2.0.7	Cc1cc(ncn1)c2ccc3c(c2)CC[C@H]3N4CC5(C4)CCN(CC5)C(=O)Cc6cn7cc(sc7n6)C
CACTVS 3.385	Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
CACTVS 3.385	Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[C@@H]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1

Name:

2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

ChEMBL:

CHEMBL3287218

DrugBank:

DB14870

ZINC:

ZINC000072317087

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).