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Summary Geometry Related PDB entries

5KA

Summary

Name:	4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol
Formula:	C25 H31 F O3
Formal charge:	0
Formula weight:	398.51 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol
OpenEye OEToolkits	1.9.2	4-[[4-[2-(4-fluoranylbutoxy)ethyl]cyclohexylidene]-(4-hydroxyphenyl)methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3\CCC(CCOCCCCF)CC3
InChI	InChI	1.03	InChI=1S/C25H31FO3/c26-16-1-2-17-29-18-15-19-3-5-20(6-4-19)25(21-7-11-23(27)12-8-21)22-9-13-24(28)14-10-22/h7-14,19,27-28H,1-6,15-18H2
InChIKey	InChI	1.03	KVNYDSVWDPQPMD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)CC2)c3ccc(O)cc3
SMILES	CACTVS	3.385	Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)CC2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=C2CCC(CC2)CCOCCCCF)c3ccc(cc3)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=C2CCC(CC2)CCOCCCCF)c3ccc(cc3)O)O

223532

PDB entries from 2024-08-07

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