BioLiP

PDB

BioLiP

PDB CCD ID:

Y1B

Number of entries in BioLiP:

Chemical formula:

C25 H25 F4 N5 O3 S

InChI:

InChI=1S/C25H25F4N5O3S/c1-15-30-32-34(31-15)14-18-12-19(25(27,28)29)5-2-16(18)4-7-23(35)33-10-8-20(9-11-33)38-22-6-3-17(24(36)37)13-21(22)26/h2-3,5-6,12-13,20H,4,7-11,14H2,1H3,(H,36,37)

InChIKey:

WEBFHJQYMDFMGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(=O)O)C(F)(F)F
ACDLabs 12.01	O=C(O)c1ccc(SC2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F)(F)F)c(F)c1
CACTVS 3.385	Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1

Name:

3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic 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).