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Summary Geometry Related PDB entries

5HX

Summary

Name:	4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol
Formula:	C22 H24 O
Formal charge:	0
Formula weight:	304.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(phenyl)methyl]phenol
OpenEye OEToolkits	1.9.2	4-[9-bicyclo[3.3.1]nonanylidene(phenyl)methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C2CCCC(CC1)/C2=C(\c3ccc(O)cc3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C22H24O/c23-20-14-12-19(13-15-20)22(16-6-2-1-3-7-16)21-17-8-4-9-18(21)11-5-10-17/h1-3,6-7,12-15,17-18,23H,4-5,8-11H2/b22-21-/t17-,18+
InChIKey	InChI	1.03	OEIKGQLRHZSEKK-UCLBXIDTSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)[C](c2ccccc2)=[C]3C4C[CH2]CC3CCC4
SMILES	CACTVS	3.385	Oc1ccc(cc1)[C](c2ccccc2)=[C]3C4C[CH2]CC3CCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O

223532

數據於2024-08-07公開中

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