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Summary Geometry Related PDB entries

CK6

Summary

Name:	4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Formula:	C15 H15 N5 O S
Formal charge:	0
Formula weight:	313.378 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol
OpenEye OEToolkits	1.5.0	4-[[4-(4-methyl-2-methylamino-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c(sc1NC)c2nc(ncc2)Nc3ccc(O)cc3)C
SMILES_CANONICAL	CACTVS	3.341	CNc1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2
SMILES	CACTVS	3.341	CNc1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc(cc3)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
InChIKey	InChI	1.03	OTMLAWRVLMYMDF-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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