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Summary Geometry Related PDB entries

3WR

Summary

Name:	1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Formula:	C21 H14 F4 N6 O2
Formal charge:	0
Formula weight:	458.368 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits	1.9.2	1-[4-(4-azanyl-5-oxidanylidene-pyrido[2,3-d]pyrimidin-8-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)Nc2ccc(cc2)N4c3ncnc(c3C(=O)C=C4)N
InChI	InChI	1.03	InChI=1S/C21H14F4N6O2/c22-14-6-1-11(21(23,24)25)9-15(14)30-20(33)29-12-2-4-13(5-3-12)31-8-7-16(32)17-18(26)27-10-28-19(17)31/h1-10H,(H2,26,27,28)(H2,29,30,33)
InChIKey	InChI	1.03	OWKPAZCWJGPSQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2N(C=CC(=O)c12)c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3
SMILES	CACTVS	3.385	Nc1ncnc2N(C=CC(=O)c12)c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1NC(=O)Nc2cc(ccc2F)C(F)(F)F)N3C=CC(=O)c4c3ncnc4N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1NC(=O)Nc2cc(ccc2F)C(F)(F)F)N3C=CC(=O)c4c3ncnc4N

223532

PDB entries from 2024-08-07

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