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Summary Geometry Related PDB entries

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Summary

Name:	2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
Formula:	C19 H19 Cl N4 O
Formal charge:	0
Formula weight:	354.833 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
OpenEye OEToolkits	2.0.6	2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(nc(CC)nc(c1cc(Cl)ccc1)n2)Nc3ccc(cc3)CCO
InChI	InChI	1.03	InChI=1S/C19H19ClN4O/c1-2-17-22-18(14-4-3-5-15(20)12-14)24-19(23-17)21-16-8-6-13(7-9-16)10-11-25/h3-9,12,25H,2,10-11H2,1H3,(H,21,22,23,24)
InChIKey	InChI	1.03	WKMVCRJLJVVRHA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3
SMILES	CACTVS	3.385	CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl

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건을2024-07-17부터공개중

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