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Summary Geometry Related PDB entries

IL6

Summary

Name:	6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide
Formula:	C18 H16 F3 N7 O
Formal charge:	0
Formula weight:	403.361 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-cyclopropyl-3-(pyrimidin-5-ylamino)-~{N}-[1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)n1
InChI	InChI	1.03	InChI=1S/C18H16F3N7O/c19-18(20,21)9-28-6-5-15(27-28)26-17(29)16-14(24-12-7-22-10-23-8-12)4-3-13(25-16)11-1-2-11/h3-8,10-11,24H,1-2,9H2,(H,26,27,29)
InChIKey	InChI	1.03	YMNNJCGMLOHCSN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)n1
SMILES	CACTVS	3.385	FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)(F)F)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)(F)F)C4CC4

231029

PDB entries from 2025-02-05

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