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Summary Geometry Related PDB entries

OUF

Summary

Name:	N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-N-{3-[(propan-2-yl)oxy]propyl}urea
Formula:	C22 H27 N3 O4
Formal charge:	0
Formula weight:	397.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-N-{3-[(propan-2-yl)oxy]propyl}urea
OpenEye OEToolkits	2.0.7	1-(furan-2-ylmethyl)-3-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)-1-(3-propan-2-yloxypropyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2ccccc2C(=CN1C)NC(=O)N(CCCOC(C)C)Cc1ccco1
InChI	InChI	1.06	InChI=1S/C22H27N3O4/c1-16(2)28-13-7-11-25(14-17-8-6-12-29-17)22(27)23-20-15-24(3)21(26)19-10-5-4-9-18(19)20/h4-6,8-10,12,15-16H,7,11,13-14H2,1-3H3,(H,23,27)
InChIKey	InChI	1.06	AWGPPDHJJBIGAJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)OCCCN(Cc1occc1)C(=O)NC2=CN(C)C(=O)c3ccccc23
SMILES	CACTVS	3.385	CC(C)OCCCN(Cc1occc1)C(=O)NC2=CN(C)C(=O)c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)OCCCN(Cc1ccco1)C(=O)NC2=CN(C(=O)c3c2cccc3)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)OCCCN(Cc1ccco1)C(=O)NC2=CN(C(=O)c3c2cccc3)C

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