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Summary Geometry Related PDB entries

7JE

Summary

Name:	5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide
Synonyms:	5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide
Formula:	C29 H24 F N3 O4
Formal charge:	0
Formula weight:	497.517 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H24FN3O4/c1-33-25-10-7-20(12-22(25)16-32-33)27(35)19-4-2-3-17(11-19)15-31-29(37)24-13-21(14-26(34)28(24)36)18-5-8-23(30)9-6-18/h2-14,16,27,34-36H,15H2,1H3,(H,31,37)/t27-/m1/s1
InChIKey	InChI	1.03	AYTCJOWSEKPFCS-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)[C@H](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)[CH](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1c2ccc(cc2cn1)[C@@H](c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O
SMILES	OpenEye OEToolkits	2.0.6	Cn1c2ccc(cc2cn1)C(c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O

222415

건을2024-07-10부터공개중

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