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Summary Geometry Related PDB entries

KL8

Summary

Name:	(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Formula:	C16 H16 B O5 S
Formal charge:	-1
Formula weight:	331.171 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
InChIKey	InChI	1.03	NCOFNSDHLWCKKT-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc2C[C@@H](SCc3ccccc3)[B-](O)(O)Oc12
SMILES	CACTVS	3.385	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1([C@@H](Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(C(Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O

231029

数据于2025-02-05公开中

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