BioLiP

PDB

BioLiP

PDB CCD ID:

OIN

Number of entries in BioLiP:

Chemical formula:

C17 H23 N O3

InChI:

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1

InChIKey:

RKUNBYITZUJHSG-QKPAOTATSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC2CC1N(C)C(CC1)C2)C(c3ccccc3)CO
OpenEye OEToolkits 1.5.0	CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
CACTVS 3.341	CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](CO)c3ccccc3

Name:

(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE;
ATROPINE

ChEMBL:

CHEMBL1234973

ZINC:

ZINC000100068360

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).