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Summary Geometry Related PDB entries

B36

Summary

Name:	6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
Synonyms:	Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-methanon
Formula:	C31 H28 N2 O
Formal charge:	0
Formula weight:	444.567 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
OpenEye OEToolkits	1.5.0	anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c3c1ccccc1cc2ccccc23)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1
SMILES	CACTVS	3.341	Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccccc5cc6c4cccc6
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccccc5cc6c4cccc6
InChI	InChI	1.03	InChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3
InChIKey	InChI	1.03	FVPWEZQBGAOBRM-UHFFFAOYSA-N

222624

PDB entries from 2024-07-17

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