BioLiP

PDB

BioLiP

PDB CCD ID:

R3Y

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl F N3 O3 S

InChI:

InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1

InChIKey:

SWLBIOVQZDSJKD-PKOBYXMFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OC2CNCC2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl
CACTVS 3.385	Cc1cc(Cl)cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
ACDLabs 12.01	Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl
CACTVS 3.385	Cc1cc(Cl)cc(c1O[CH]2CNC[CH]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34

Name:

1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione

ChEMBL:

CHEMBL4641569

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).