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Summary Geometry Related PDB entries

A1A14

Summary

Name:	{[7-bromo-1-(cyclopentylmethyl)-3-methyl-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
Formula:	C17 H21 Br N O4 P
Formal charge:	0
Formula weight:	414.231 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{[7-bromo-1-(cyclopentylmethyl)-3-methyl-2-oxo-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
OpenEye OEToolkits	2.0.7	[7-bromanyl-1-(cyclopentylmethyl)-3-methyl-2-oxidanylidene-quinolin-4-yl]methylphosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CC=1c2ccc(Br)cc2N(CC2CCCC2)C(=O)C=1C
InChI	InChI	1.06	InChI=1S/C17H21BrNO4P/c1-11-15(10-24(21,22)23)14-7-6-13(18)8-16(14)19(17(11)20)9-12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H2,21,22,23)
InChIKey	InChI	1.06	NQLOLOZBNRHGEE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C[P](O)(O)=O)c2ccc(Br)cc2N(CC3CCCC3)C1=O
SMILES	CACTVS	3.385	CC1=C(C[P](O)(O)=O)c2ccc(Br)cc2N(CC3CCCC3)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)Br)CP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)Br)CP(=O)(O)O

247947

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