BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJ2

Number of entries in BioLiP:

Chemical formula:

C23 H16 F3 N3 O6

InChI:

InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m0/s1

InChIKey:

JDARDSVOVYVQST-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2OC1=O)N3C=C(C(=O)N(C3=O)C4CCc5c4cccc5C(F)(F)F)C(=O)O
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2OC1=O)N3C=C(C(=O)N(C3=O)[C@@H]4CCc5c4cccc5C(F)(F)F)C(=O)O
CACTVS 3.385	CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O)C(=O)N([CH]4CCc5c4cccc5C(F)(F)F)C3=O
CACTVS 3.385	CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O)C(=O)N([C@H]4CCc5c4cccc5C(F)(F)F)C3=O

Name:

1-(3-methyl-2-oxidanylidene-1,3-benzoxazol-6-yl)-2,4-bis(oxidanylidene)-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-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).