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Summary Geometry Related PDB entries

5J0

Summary

Name:	3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol
Formula:	C22 H24 O2
Formal charge:	0
Formula weight:	320.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol
OpenEye OEToolkits	1.9.2	3-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCC\2CCCC1C/2=C(/c3cccc(c3)O)c4ccc(cc4)O
InChI	InChI	1.03	InChI=1S/C22H24O2/c23-19-12-10-17(11-13-19)22(18-8-3-9-20(24)14-18)21-15-4-1-5-16(21)7-2-6-15/h3,8-16,23-24H,1-2,4-7H2/b22-21-/t15-,16+
InChIKey	InChI	1.03	MPHSLLGYXNIWMO-MVFCNCFGSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)[C](c2cccc(O)c2)=[C]3C4C[CH2]CC3CCC4
SMILES	CACTVS	3.385	Oc1ccc(cc1)[C](c2cccc(O)c2)=[C]3C4C[CH2]CC3CCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)O)C(=C2C3CCCC2CCC3)c4ccc(cc4)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)O)C(=C2C3CCCC2CCC3)c4ccc(cc4)O

223532

數據於2024-08-07公開中

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