BioLiP

PDB

BioLiP

PDB CCD ID:

C8U

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N2 O4

InChI:

InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1

InChIKey:

ZFLWDHHVRRZMEI-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)F)[N](=O)=O)C
CACTVS 3.385	COC(=O)C1=C(C)NC(=C([C@H]1c2ccccc2C(F)(F)F)[N](=O)=O)C
OpenEye OEToolkits 2.0.6	CC1=C(C(C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC
OpenEye OEToolkits 2.0.6	CC1=C([C@@H](C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC

Name:

methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

ChEMBL:

CHEMBL513599

ZINC:

ZINC000100001883

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).