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Summary Geometry Related PDB entries

OU1

Summary

Name:	7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine
Formula:	C21 H23 N3 O
Formal charge:	0
Formula weight:	333.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OCC4CC4)CN
InChI	InChI	1.03	InChI=1S/C21H23N3O/c1-13-8-21(23)24-19-10-16(4-6-18(13)19)15-5-7-20(17(9-15)11-22)25-12-14-2-3-14/h4-10,14H,2-3,11-12,22H2,1H3,(H2,23,24)
InChIKey	InChI	1.03	YJCSKOOAQMAARS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CC4)c(CN)c3
SMILES	CACTVS	3.385	Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CC4)c(CN)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CC4)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CC4)N

221716

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