1WR

(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

Created:	2022-01-24
Last modified:	2022-06-29

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1 entries where 1WR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	12

2D diagram of 1WR

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Chemical Component Summary
Name	(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
Synonyms	SKF89976A
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
Formula	C₂₂ H₂₅ N O₂
Molecular Weight	335.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=CCCN2CCCC(C2)C(=O)O)c3ccccc3
Canonical SMILES	CACTVS	3.385	OC(=O)[C@H]1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=CCCN2CCC[C@@H](C2)C(=O)O)c3ccccc3
InChI	InChI	1.03	InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m0/s1
InChIKey	InChI	1.03	TXQKSMSLZVKQBI-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	86309329, 6604015
ChEMBL	CHEMBL160709

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