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Summary Geometry Related PDB entries

KCA

Summary

Name:	methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
Formula:	C22 H24 F N3 O3
Formal charge:	0
Formula weight:	397.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
OpenEye OEToolkits	2.0.6	methyl (2~{S})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3,3-dimethyl-butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O
InChI	InChI	1.03	InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
InChIKey	InChI	1.03	RFCDVEHNYDVCMU-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C
SMILES	CACTVS	3.385	COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F

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