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Summary Geometry Related PDB entries

5G4

Summary

Name:	4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
Formula:	C20 H17 N O3
Formal charge:	0
Formula weight:	319.354 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
OpenEye OEToolkits	1.9.2	4-[(E)-C-(4-hydroxyphenyl)-N-(2-methylphenyl)carbonimidoyl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc3ccc(/C(c1c(cc(cc1)O)O)=N\c2c(C)cccc2)cc3
InChI	InChI	1.03	InChI=1S/C20H17NO3/c1-13-4-2-3-5-18(13)21-20(14-6-8-15(22)9-7-14)17-11-10-16(23)12-19(17)24/h2-12,22-24H,1H3/b21-20+
InChIKey	InChI	1.03	VXKQHCLQGKBGDO-QZQOTICOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3O
SMILES	CACTVS	3.385	Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccccc1/N=C(\c2ccc(cc2)O)/c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3O)O

222415

數據於2024-07-10公開中

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