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Summary Geometry Related PDB entries

NUL

Summary

Name:	(1S,2R,3R)-2-[(S)-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol
Formula:	C20 H25 N O4
Formal charge:	0
Formula weight:	343.417 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(1~{S},2~{R},3~{R})-2-[(~{S})-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H25NO4/c1-11-6-5-7-12-10-13(19(25-4)21-16(11)12)17(23)15-14(22)8-9-20(2,3)18(15)24/h5-10,14-15,17-18,22-24H,1-4H3/t14-,15+,17-,18+/m1/s1
InChIKey	InChI	1.06	AYRKTHYXDWJLTM-ATLSCFEFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc2c(C)cccc2cc1[C@@H](O)[C@@H]3[C@H](O)C=CC(C)(C)[C@H]3O
SMILES	CACTVS	3.385	COc1nc2c(C)cccc2cc1[CH](O)[CH]3[CH](O)C=CC(C)(C)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc2c1nc(c(c2)[C@H]([C@@H]3[C@@H](C=CC([C@H]3O)(C)C)O)O)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc2c1nc(c(c2)C(C3C(C=CC(C3O)(C)C)O)O)OC

222415

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