BioLiP

PDB

BioLiP

PDB CCD ID:

EJI

Number of entries in BioLiP:

Chemical formula:

C23 H23 F N2 O4

InChI:

InChI=1S/C23H23FN2O4/c1-30-23(29)17-4-2-16(3-5-17)21-20(15-6-8-18(24)9-7-15)22(28)26(21)19-10-12-25(14-27)13-11-19/h2-9,14,19-21H,10-13H2,1H3/t20-,21+/m1/s1

InChIKey:

WIVVLBDUDQXNLC-RTWAWAEBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F
CACTVS 3.385	COC(=O)c1ccc(cc1)[CH]2[CH](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc(cc1)C2C(C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F

Name:

methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate

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).