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Summary Geometry Related PDB entries

A1A3B

Summary

Name:	{[6-fluoro-1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
Formula:	C15 H18 F N2 O4 P
Formal charge:	0
Formula weight:	340.287 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	{[6-fluoro-1-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
OpenEye OEToolkits	2.0.7	(6-fluoranyl-1-methyl-2-oxidanylidene-7-pyrrolidin-1-yl-quinolin-4-yl)methylphosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)CC1=CC(=O)N(C)c2cc(c(F)cc21)N1CCCC1
InChI	InChI	1.06	InChI=1S/C15H18FN2O4P/c1-17-13-8-14(18-4-2-3-5-18)12(16)7-11(13)10(6-15(17)19)9-23(20,21)22/h6-8H,2-5,9H2,1H3,(H2,20,21,22)
InChIKey	InChI	1.06	MLFCPSYHIKBWQX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCCC3
SMILES	CACTVS	3.385	CN1C(=O)C=C(C[P](O)(O)=O)c2cc(F)c(cc12)N3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)N3CCCC3
SMILES	OpenEye OEToolkits	2.0.7	CN1c2cc(c(cc2C(=CC1=O)CP(=O)(O)O)F)N3CCCC3

250359

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