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Summary Geometry Related PDB entries

A1AIE

Summary

Name:	N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide
Formula:	C24 H23 N3 O2 S
Formal charge:	0
Formula weight:	417.523 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl]-4-propan-2-yloxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCc1ccc(s1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(C)C)cc1
InChI	InChI	1.06	InChI=1S/C24H23N3O2S/c1-15(2)29-17-8-6-16(7-9-17)24(28)27-21-5-3-4-20-19(12-13-26-23(20)21)22-11-10-18(14-25)30-22/h3-13,15H,14,25H2,1-2H3,(H,27,28)
InChIKey	InChI	1.06	ZHPRIQJGWCNUFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4sc(CN)cc4
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4sc(CN)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4ccc(s4)CN
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4ccc(s4)CN

250059

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