BioLiP

PDB

BioLiP

PDB CCD ID:

KJ3

Number of entries in BioLiP:

Chemical formula:

C28 H28 F N O6

InChI:

InChI=1S/C28H28FNO6/c1-4-34-25-16-19(29)10-11-22(25)27-30-23(17(2)36-27)13-14-35-24-12-9-18(15-26(33-3)28(31)32)20-7-5-6-8-21(20)24/h5-12,16,26H,4,13-15H2,1-3H3,(H,31,32)/t26-/m0/s1

InChIKey:

BNRQWRQKSSACOQ-SANMLTNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)C[C@@H](C(=O)O)OC)F
CACTVS 3.385	CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc34)n2
ACDLabs 12.01	O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2ccc(F)cc2OCC)c2ccccc21
CACTVS 3.385	CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[CH](OC)C(O)=O)c4ccccc34)n2
OpenEye OEToolkits 2.0.7	CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)CC(C(=O)O)OC)F

Name:

(2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic 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).