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Summary Geometry Related PDB entries

459

Summary

Name:	4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Formula:	C17 H24 O3
Formal charge:	0
Formula weight:	276.371 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-2-yl]phenol
OpenEye OEToolkits	1.5.0	4-[(1R,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C2OCC3(CCC(C2C3C)C)CO
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1CC[C@]2(CO)CO[C@@H]([C@H]1[C@H]2C)c3ccc(O)cc3
SMILES	CACTVS	3.341	C[CH]1CC[C]2(CO)CO[CH]([CH]1[CH]2C)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1CC[C@@]2(CO[C@@H]([C@H]1[C@H]2C)c3ccc(cc3)O)CO
SMILES	OpenEye OEToolkits	1.5.0	CC1CCC2(COC(C1C2C)c3ccc(cc3)O)CO
InChI	InChI	1.03	InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1
InChIKey	InChI	1.03	YMSZEVAWRFDVQX-GHVWTTSJSA-N

223532

数据于2024-08-07公开中

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