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Summary Geometry Related PDB entries

PM2

Summary

Name:	1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)PHENYL]METHANAMINE
Synonyms:	[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE
Formula:	C26 H29 N3 O
Formal charge:	0
Formula weight:	399.528 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine
OpenEye OEToolkits	1.5.0	[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(5-phenethylpyridin-3-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1cc(cnc1)CCc2ccccc2)N4CCC(c3cccc(c3)CN)CC4
SMILES_CANONICAL	CACTVS	3.341	NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3
SMILES	CACTVS	3.341	NCc1cccc(c1)C2CCN(CC2)C(=O)c3cncc(CCc4ccccc4)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)CN
InChI	InChI	1.03	InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
InChIKey	InChI	1.03	CCLHROFBSWWOQO-UHFFFAOYSA-N

218853

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