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Summary Geometry Related PDB entries

OSG

Summary

Name:	7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine
Formula:	C20 H23 N3 O
Formal charge:	0
Formula weight:	321.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21nc(N)cc(c1ccc(c2)c3ccc(OCCC)c(c3)CN)C
InChI	InChI	1.03	InChI=1S/C20H23N3O/c1-3-8-24-19-7-5-14(10-16(19)12-21)15-4-6-17-13(2)9-20(22)23-18(17)11-15/h4-7,9-11H,3,8,12,21H2,1-2H3,(H2,22,23)
InChIKey	InChI	1.03	WKYWHPWEQYJUAT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
SMILES	CACTVS	3.385	CCCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C
SMILES	OpenEye OEToolkits	2.0.7	CCCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C

222415

數據於2024-07-10公開中

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