BioLiP

PDB

BioLiP

PDB CCD ID:

YSK

Number of entries in BioLiP:

Chemical formula:

C22 H20 F N3 O5 S

InChI:

InChI=1S/C22H20FN3O5S/c1-11(21-24-12(2)31-26-21)15-5-4-6-16-18(20(22(27)28)25-19(15)16)13-7-8-14(17(23)9-13)10-32(3,29)30/h4-9,11,25H,10H2,1-3H3,(H,27,28)/t11-/m0/s1

InChIKey:

KIPYOJMZYNOVAG-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc(no1)C(C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O
CACTVS 3.385	C[CH](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
CACTVS 3.385	C[C@H](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
OpenEye OEToolkits 2.0.7	Cc1nc(no1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O

Name:

3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid

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).