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Summary Geometry Related PDB entries

G9J

Summary

Name:	(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol
Formula:	C22 H17 I O3
Formal charge:	0
Formula weight:	456.273 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol
OpenEye OEToolkits	2.0.6	(2~{S})-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2~{H}-chromen-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC=1c4c(OC(C=1c2cc(ccc2)O)c3ccc(cc3)I)ccc(c4)O
InChI	InChI	1.03	InChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1
InChIKey	InChI	1.03	RWKXMXMLZHFKIZ-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
SMILES	CACTVS	3.385	CC1=C([CH](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O

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