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Summary Geometry Related PDB entries

953

Summary

Name:	5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
Formula:	C16 H11 Cl F3 N5 O
Formal charge:	0
Formula weight:	381.74 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
OpenEye OEToolkits	1.7.6	5-(2-azanylpyrimidin-4-yl)-2-[2-chloranyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3ccc(Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3
InChI	InChI	1.03	InChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
InChIKey	InChI	1.03	CZUQYAXYBOEHCY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cc([nH]c1c2cc(ccc2Cl)C(F)(F)F)c3ccnc(N)n3
SMILES	CACTVS	3.385	NC(=O)c1cc([nH]c1c2cc(ccc2Cl)C(F)(F)F)c3ccnc(N)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1C(F)(F)F)c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1C(F)(F)F)c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl

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