BioLiP

PDB

BioLiP

PDB CCD ID:

XD4

Number of entries in BioLiP:

Chemical formula:

C18 H25 N O2

InChI:

InChI=1S/C18H25NO2/c1-11-9-12(5-6-14(11)19)16(20)21-15-10-13-7-8-18(15,4)17(13,2)3/h5-6,9,13,15H,7-8,10,19H2,1-4H3/t13-,15-,18+/m1/s1

InChIKey:

GKVIGQZAEPCDNT-SIIHOXLZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1N)C(=O)OC2CC3CCC2(C3(C)C)C
CACTVS 3.385	Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C
CACTVS 3.385	Cc1cc(ccc1N)C(=O)O[CH]2C[CH]3CC[C]2(C)C3(C)C

Name:

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-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).