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Summary Geometry Related PDB entries

57Z

Summary

Name:	1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
Formula:	C21 H23 N3 O3 S
Formal charge:	0
Formula weight:	397.491 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
OpenEye OEToolkits	1.9.2	1-[(6,8-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Nc1c(C)cc(cc1C=C2CN(CCO)C(=S)Nc3ccc(cc3)O)C
InChI	InChI	1.03	InChI=1S/C21H23N3O3S/c1-13-9-14(2)19-15(10-13)11-16(20(27)23-19)12-24(7-8-25)21(28)22-17-3-5-18(26)6-4-17/h3-6,9-11,25-26H,7-8,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKey	InChI	1.03	GJJDKMIHKNXATK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3
SMILES	CACTVS	3.385	Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(c2c(c1)C=C(C(=O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(c2c(c1)C=C(C(=O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C

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