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Summary Geometry Related PDB entries

A1A13

Summary

Name:	({7-bromo-2-oxo-1-[(1Z)-3-phenylprop-1-en-1-yl]-1,2-dihydroquinolin-4-yl}methyl)phosphonic acid
Formula:	C19 H17 Br N O4 P
Formal charge:	0
Formula weight:	434.22 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CC1=CC(=O)N(/C=C\Cc2ccccc2)c2cc(Br)ccc21
InChI	InChI	1.06	InChI=1S/C19H17BrNO4P/c20-16-8-9-17-15(13-26(23,24)25)11-19(22)21(18(17)12-16)10-4-7-14-5-2-1-3-6-14/h1-6,8-12H,7,13H2,(H2,23,24,25)/b10-4-
InChIKey	InChI	1.06	DMPGYOUGLIOHKL-WMZJFQQLSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)CC1=CC(=O)N(\C=C/Cc2ccccc2)c3cc(Br)ccc13
SMILES	CACTVS	3.385	O[P](O)(=O)CC1=CC(=O)N(C=CCc2ccccc2)c3cc(Br)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C/C=C\N2c3cc(ccc3C(=CC2=O)CP(=O)(O)O)Br
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC=CN2c3cc(ccc3C(=CC2=O)CP(=O)(O)O)Br

250359

PDB entries from 2026-03-11

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