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Summary Geometry Related PDB entries

A1AWV

Summary

Name:	Pexmetinib
Synonyms:	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea
Formula:	C31 H33 F N6 O3
Formal charge:	0
Formula weight:	556.631 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea
OpenEye OEToolkits	2.0.7	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[[5-fluoranyl-2-[1-(2-hydroxyethyl)indazol-5-yl]oxy-phenyl]methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCn1ncc2cc(ccc21)Oc1ccc(F)cc1CNC(=O)Nc1cc(nn1c1ccc(C)cc1)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)
InChIKey	InChI	1.06	LNMRSSIMGCDUTP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)NCc3cc(F)ccc3Oc4ccc5n(CCO)ncc5c4)C(C)(C)C
SMILES	CACTVS	3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)NCc3cc(F)ccc3Oc4ccc5n(CCO)ncc5c4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4ccc5c(c4)cnn5CCO)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4ccc5c(c4)cnn5CCO)F

248335

PDB entries from 2026-01-28

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