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Summary Geometry Related PDB entries

5D1

Summary

Name:	N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
Formula:	C28 H35 N3 O3
Formal charge:	0
Formula weight:	461.596 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
OpenEye OEToolkits	1.9.2	4-(1-methyl-2-oxidanylidene-quinolin-4-yl)oxy-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(ccc1)CN2CCC(CC2)CNC(=O)CCCOC=4c3ccccc3N(C(C=4)=O)C
InChI	InChI	1.03	InChI=1S/C28H35N3O3/c1-21-7-5-8-23(17-21)20-31-14-12-22(13-15-31)19-29-27(32)11-6-16-34-26-18-28(33)30(2)25-10-4-3-9-24(25)26/h3-5,7-10,17-18,22H,6,11-16,19-20H2,1-2H3,(H,29,32)
InChIKey	InChI	1.03	JQQBVLREHSIINH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14
SMILES	CACTVS	3.385	CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cccc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c4c3cccc4)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cccc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c4c3cccc4)C

222415

數據於2024-07-10公開中

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