BioLiP

PDB

BioLiP

PDB CCD ID:

A1LVC

Number of entries in BioLiP:

Chemical formula:

C27 H29 F N2 O4

InChI:

InChI=1S/C27H29FN2O4/c1-4-34-23-6-5-15-29-22(23)16-19-9-13-20(14-10-19)24(28)26(31)30-25(18(3)27(32)33)21-11-7-17(2)8-12-21/h5-15,18,24-25H,4,16H2,1-3H3,(H,30,31)(H,32,33)

InChIKey:

BFXQKBUFKIVUSI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1cccnc1Cc2ccc(cc2)[C@@H](C(=O)N[C@H](c3ccc(cc3)C)[C@@H](C)C(=O)O)F
CACTVS 3.385	CCOc1cccnc1Cc2ccc(cc2)[C@H](F)C(=O)N[C@@H]([C@H](C)C(O)=O)c3ccc(C)cc3
CACTVS 3.385	CCOc1cccnc1Cc2ccc(cc2)[CH](F)C(=O)N[CH]([CH](C)C(O)=O)c3ccc(C)cc3
OpenEye OEToolkits 2.0.7	CCOc1cccnc1Cc2ccc(cc2)C(C(=O)NC(c3ccc(cc3)C)C(C)C(=O)O)F

Name:

(2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

ChEMBL:

CHEMBL5566007

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).