BioLiP

PDB

BioLiP

PDB CCD ID:

X8M

Number of entries in BioLiP:

Chemical formula:

C20 H30 N O3

InChI:

InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1

InChIKey:

OEXHQOGQTVQTAT-KKKDIUQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
OpenEye OEToolkits 1.6.1	CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3)C
CACTVS 3.352	CC(C)[N+]1(C)[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
CACTVS 3.352	CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3
ACDLabs 10.04	O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO

Name:

IPRATROPIUM;
(3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE

ZINC:

ZINC000253476026

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).