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Summary Geometry Related PDB entries

5J2

Summary

Name:	4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
Formula:	C19 H14 F N O3
Formal charge:	0
Formula weight:	323.318 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
OpenEye OEToolkits	1.9.2	4-[(E)-N-(4-fluorophenyl)-C-(4-hydroxyphenyl)carbonimidoyl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)\C(=N/c2ccc(F)cc2)c3c(cc(cc3)O)O
InChI	InChI	1.03	InChI=1S/C19H14FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,22-24H/b21-19+
InChIKey	InChI	1.03	KZWDEXMYVJJSFV-XUTLUUPISA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O
SMILES	CACTVS	3.385	Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1/C(=N\c2ccc(cc2)F)/c3ccc(cc3O)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=Nc2ccc(cc2)F)c3ccc(cc3O)O)O

223532

건을2024-08-07부터공개중

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