BioLiP

PDB

BioLiP

PDB CCD ID:

B83

Number of entries in BioLiP:

Chemical formula:

C27 H28 N2 O4

InChI:

InChI=1S/C27H28N2O4/c1-18-14-19(2)17-29(16-18)24-13-12-20(15-25(24)33-21-8-4-3-5-9-21)26(30)28-23-11-7-6-10-22(23)27(31)32/h3-13,15,18-19H,14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t18-,19+

InChIKey:

YMZMFFRGSWCLPY-KDURUIRLSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[CH]1C[CH](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O
CACTVS 3.352	C[C@@H]1C[C@H](C)CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O)=O
OpenEye OEToolkits 1.7.0	C[C@@H]1C[C@@H](CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)O)C
OpenEye OEToolkits 1.7.0	CC1CC(CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)O)C

Name:

2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid;
2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid

ZINC:

ZINC000012341147

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).