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Summary Geometry Related PDB entries

A1AIC

Summary

Name:	(4M)-4-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-N-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine
Formula:	C25 H28 N4 O2
Formal charge:	0
Formula weight:	416.515 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4M)-4-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-N-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine
OpenEye OEToolkits	2.0.7	4-[1-(2-methoxyethyl)pyrazol-4-yl]-~{N}-[(4-propan-2-yloxyphenyl)methyl]quinolin-8-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COCCn1cc(cn1)c1ccnc2c1cccc2NCc1ccc(OC(C)C)cc1
InChI	InChI	1.06	InChI=1S/C25H28N4O2/c1-18(2)31-21-9-7-19(8-10-21)15-27-24-6-4-5-23-22(11-12-26-25(23)24)20-16-28-29(17-20)13-14-30-3/h4-12,16-18,27H,13-15H2,1-3H3
InChIKey	InChI	1.06	VNUCWASRIWPIJH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4)cccc23
SMILES	CACTVS	3.385	COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4)cccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4cnn(c4)CCOC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4cnn(c4)CCOC

249697

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