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Summary Geometry Related PDB entries

A1AG0

Summary

Name:	9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline
Formula:	C22 H19 Cl N4 O2
Formal charge:	0
Formula weight:	406.865 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline
OpenEye OEToolkits	2.0.7	9-[(1~{R})-1-[5-(4-chloranyl-1~{H}-imidazol-2-yl)pyridin-3-yl]ethoxy]-2,4-dihydro-1~{H}-pyrano[3,4-c]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1nc([NH]c1)c1cc(cnc1)C(C)Oc1cc2c3CCOCc3cnc2cc1
InChI	InChI	1.06	InChI=1S/C22H19ClN4O2/c1-13(14-6-15(9-24-8-14)22-26-11-21(23)27-22)29-17-2-3-20-19(7-17)18-4-5-28-12-16(18)10-25-20/h2-3,6-11,13H,4-5,12H2,1H3,(H,26,27)/t13-/m1/s1
InChIKey	InChI	1.06	ZZTIEDAGFODKQY-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5
SMILES	CACTVS	3.385	C[CH](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5

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