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Summary Geometry Related PDB entries

ZRH

Summary

Name:	(2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one
Formula:	C17 H16 F N3 O2
Formal charge:	0
Formula weight:	313.326 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one
OpenEye OEToolkits	2.0.7	(2~{S})-1-(3-azanyl-6-fluoranyl-indazol-1-yl)-2-methyl-3-phenoxy-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(COc1ccccc1)C(=O)n1nc(N)c2ccc(F)cc21
InChI	InChI	1.06	InChI=1S/C17H16FN3O2/c1-11(10-23-13-5-3-2-4-6-13)17(22)21-15-9-12(18)7-8-14(15)16(19)20-21/h2-9,11H,10H2,1H3,(H2,19,20)/t11-/m0/s1
InChIKey	InChI	1.06	UFEKXWZXPIHHKC-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](COc1ccccc1)C(=O)n2nc(N)c3ccc(F)cc23
SMILES	CACTVS	3.385	C[CH](COc1ccccc1)C(=O)n2nc(N)c3ccc(F)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](COc1ccccc1)C(=O)n2c3cc(ccc3c(n2)N)F
SMILES	OpenEye OEToolkits	2.0.7	CC(COc1ccccc1)C(=O)n2c3cc(ccc3c(n2)N)F

225946

PDB entries from 2024-10-09

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