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Summary Geometry Related PDB entries

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Summary

Name:	7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
Formula:	C22 H25 N3 O
Formal charge:	0
Formula weight:	347.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
OpenEye OEToolkits	2.0.7	7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methyl-quinolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCC4CCC4)CN)N
InChI	InChI	1.03	InChI=1S/C22H25N3O/c1-14-9-22(24)25-20-11-17(5-7-19(14)20)16-6-8-21(18(10-16)12-23)26-13-15-3-2-4-15/h5-11,15H,2-4,12-13,23H2,1H3,(H2,24,25)
InChIKey	InChI	1.03	COAPMJAWQNAPQG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)c3
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CCC4)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CCC4)N

227111

数据于2024-11-06公开中

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