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Summary Geometry Related PDB entries

A1A4C

Summary

Name:	{[1-(cyclopentylmethyl)-3-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
Formula:	C21 H29 N2 O4 P
Formal charge:	0
Formula weight:	404.44 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	{[1-(cyclopentylmethyl)-3-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid
OpenEye OEToolkits	2.0.7	[1-(cyclopentylmethyl)-3-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)CC=1c2ccc(cc2N(CC2CCCC2)C(=O)C=1C)N1CCCC1
InChI	InChI	1.06	InChI=1S/C21H29N2O4P/c1-15-19(14-28(25,26)27)18-9-8-17(22-10-4-5-11-22)12-20(18)23(21(15)24)13-16-6-2-3-7-16/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H2,25,26,27)
InChIKey	InChI	1.06	BDTXVWMOHGBEPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C[P](O)(O)=O)c2ccc(cc2N(CC3CCCC3)C1=O)N4CCCC4
SMILES	CACTVS	3.385	CC1=C(C[P](O)(O)=O)c2ccc(cc2N(CC3CCCC3)C1=O)N4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)N4CCCC4)CP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(c2ccc(cc2N(C1=O)CC3CCCC3)N4CCCC4)CP(=O)(O)O

248335

PDB entries from 2026-01-28

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