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Summary Geometry Related PDB entries

T6E

Summary

Name:	1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Formula:	C20 H13 F4 N5 O S
Formal charge:	0
Formula weight:	447.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	1.9.2	1-[4-(4-azanylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoranyl-5-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc4ccc(c2c3c(ncnc3sc2)N)cc4
InChI	InChI	1.03	InChI=1S/C20H13F4N5OS/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKey	InChI	1.03	PTVPBWWDGZSEAF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2scc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
SMILES	CACTVS	3.385	Nc1ncnc2scc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(ccc4F)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(ccc4F)C(F)(F)F

225681

PDB entries from 2024-10-02

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