BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXX

Number of entries in BioLiP:

Chemical formula:

C20 H16 F3 N5 O2

InChI:

InChI=1S/C20H16F3N5O2/c1-2-19(9-11-25-17(19)29)18-28-27-16(30-18)15-14(4-3-10-24-15)26-13-7-5-12(6-8-13)20(21,22)23/h2-8,10,26H,1,9,11H2,(H,25,29)/t19-/m1/s1

InChIKey:

ILVSMHUPTDSWHW-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C=CC1(CCNC1=O)c2nnc(o2)c3c(cccn3)Nc4ccc(cc4)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(Nc2cccnc2c3oc(nn3)[C]4(CCNC4=O)C=C)cc1
OpenEye OEToolkits 3.1.0.0	C=C[C@]1(CCNC1=O)c2nnc(o2)c3c(cccn3)Nc4ccc(cc4)C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1ccc(cc1)Nc1cccnc1c1nnc(o1)C1(CCNC1=O)C=C
CACTVS 3.385	FC(F)(F)c1ccc(Nc2cccnc2c3oc(nn3)[C@@]4(CCNC4=O)C=C)cc1

Name:

(3R)-3-ethenyl-3-(5-{3-[4-(trifluoromethyl)anilino]pyridin-2-yl}-1,3,4-oxadiazol-2-yl)pyrrolidin-2-one

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).