X8M

IPRATROPIUM

Created:	2010-03-10
Last modified:	2021-03-13

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1 entries where X8M is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	54
Chiral Atom Count	4
Bond Count	56
Aromatic Bond Count	6

2D diagram of X8M

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Chemical Component Summary
Name	IPRATROPIUM
Synonyms	(3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE
Systematic Name (OpenEye OEToolkits)	[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenyl-propanoate
Formula	C₂₀ H₃₀ N O₃
Molecular Weight	332.457
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO
SMILES	CACTVS	3.352	CC(C)[N+]1(C)[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
SMILES	OpenEye OEToolkits	1.6.1	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
Canonical SMILES	CACTVS	3.352	CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3)C
InChI	InChI	1.03	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	InChI	1.03	OEXHQOGQTVQTAT-KKKDIUQISA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.