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Summary Geometry Related PDB entries

A1ACT

Summary

Name:	(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C23 H21 F N4 O3 S
Formal charge:	0
Formula weight:	452.501 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits	2.0.7	4-[6-fluoranyl-5-[(2-methoxyphenyl)amino]indazol-1-yl]-5-methyl-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1sc(cc1n1ncc2cc(Nc3ccccc3OC)c(F)cc12)C(=O)NC1COC1
InChI	InChI	1.06	InChI=1S/C23H21FN4O3S/c1-13-19(9-22(32-13)23(29)26-15-11-31-12-15)28-20-8-16(24)18(7-14(20)10-25-28)27-17-5-3-4-6-21(17)30-2/h3-10,15,27H,11-12H2,1-2H3,(H,26,29)
InChIKey	InChI	1.06	HCBJDOHJSNTYMP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1Nc2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F
SMILES	CACTVS	3.385	COc1ccccc1Nc2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(s1)C(=O)NC2COC2)n3c4cc(c(cc4cn3)Nc5ccccc5OC)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(s1)C(=O)NC2COC2)n3c4cc(c(cc4cn3)Nc5ccccc5OC)F

246704

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