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Summary Geometry Related PDB entries

ORR

Summary

Name:	1-(5-amino-3,4-dihydro-1,7-naphthyridin-1(2H)-yl)-2-(3-chlorophenyl)ethan-1-one
Formula:	C16 H16 Cl N3 O
Formal charge:	0
Formula weight:	301.771 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(5-amino-3,4-dihydro-1,7-naphthyridin-1(2H)-yl)-2-(3-chlorophenyl)ethan-1-one
OpenEye OEToolkits	2.0.7	1-(5-azanyl-3,4-dihydro-2~{H}-1,7-naphthyridin-1-yl)-2-(3-chlorophenyl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CC(=O)N1CCCc2c1cncc2N
InChI	InChI	1.06	InChI=1S/C16H16ClN3O/c17-12-4-1-3-11(7-12)8-16(21)20-6-2-5-13-14(18)9-19-10-15(13)20/h1,3-4,7,9-10H,2,5-6,8,18H2
InChIKey	InChI	1.06	KFDIFJWRZNKQEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cncc2N(CCCc12)C(=O)Cc3cccc(Cl)c3
SMILES	CACTVS	3.385	Nc1cncc2N(CCCc12)C(=O)Cc3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CC(=O)N2CCCc3c2cncc3N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CC(=O)N2CCCc3c2cncc3N

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