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Summary Geometry Related PDB entries

Q99

Summary

Name:	N-[2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
Formula:	C21 H18 Cl N3 O5
Formal charge:	0
Formula weight:	427.838 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[3-chloranyl-5-[(2~{S})-4-oxidanylideneazetidin-2-yl]oxy-phenoxy]ethyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1Nc2ccccc2C(=C1)C(=O)NCCOc1cc(Cl)cc(OC2CC(=O)N2)c1
InChI	InChI	1.06	InChI=1S/C21H18ClN3O5/c22-12-7-13(9-14(8-12)30-20-11-19(27)25-20)29-6-5-23-21(28)16-10-18(26)24-17-4-2-1-3-15(16)17/h1-4,7-10,20H,5-6,11H2,(H,23,28)(H,24,26)(H,25,27)/t20-/m0/s1
InChIKey	InChI	1.06	SNQHLYWSRJDLGK-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(OCCNC(=O)C2=CC(=O)Nc3ccccc23)cc(O[C@H]4CC(=O)N4)c1
SMILES	CACTVS	3.385	Clc1cc(OCCNC(=O)C2=CC(=O)Nc3ccccc23)cc(O[CH]4CC(=O)N4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(c3)Cl)OC4CC(=O)N4

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