BioLiP

PDB

BioLiP

PDB CCD ID:

V38

Number of entries in BioLiP:

Chemical formula:

C23 H28 N O3

InChI:

InChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21+,22-,24+/m0/s1

InChIKey:

UOBMQJGLFUHOEX-KVZQYWQLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	C[N+]1(C2CCC1CC(C2)OC(=O)c3ccccc3)CC(c4ccccc4)O
CACTVS 3.352	C[N+]1(C[CH](O)c2ccccc2)[CH]3CC[CH]1C[CH](C3)OC(=O)c4ccccc4
OpenEye OEToolkits 1.6.1	C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)c3ccccc3)C[C@@H](c4ccccc4)O
CACTVS 3.352	C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4

Name:

[(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE

ZINC:

ZINC000254120913

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).