BioLiP

PDB

BioLiP

PDB CCD ID:

WQQ

Number of entries in BioLiP:

Chemical formula:

C26 H24 Cl N3 O5 S

InChI:

InChI=1S/C26H24ClN3O5S/c1-15-24(17(3)35-29-15)22-13-23(26(32)30(16(22)2)20-7-5-6-19(27)12-20)25(31)28-14-18-8-10-21(11-9-18)36(4,33)34/h5-13H,14H2,1-4H3,(H,28,31)

InChIKey:

QYWSDDYRNPGJNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C
CACTVS 3.385	Cc1onc(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)[S](C)(=O)=O)c4cccc(Cl)c4

Name:

1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE

ChEMBL:

CHEMBL3617963

ZINC:

ZINC000114091998

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).