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Summary Geometry Related PDB entries

7UV

Summary

Name:	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
Formula:	C14 H13 B2 Cl O3
Formal charge:	0
Formula weight:	286.326 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
OpenEye OEToolkits	2.0.6	[3-[(~{E})-2-(2-chloranyl-4-oxidanylboranyl-phenyl)ethenyl]phenyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
InChI	InChI	1.03	InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+
InChIKey	InChI	1.03	ZFFBGRNKFXBELR-SNAWJCMRSA-N
SMILES_CANONICAL	CACTVS	3.385	OBc1ccc(/C=C/c2cccc(c2)B(O)O)c(Cl)c1
SMILES	CACTVS	3.385	OBc1ccc(C=Cc2cccc(c2)B(O)O)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)B(O)O)O
SMILES	OpenEye OEToolkits	2.0.6	B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)B(O)O)O

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