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Summary Geometry Related PDB entries

A1ENL

Summary

Name:	3,3-bis(oxidanyl)-9-[(4-thiophen-2-yl-1,2,3-triazol-1-yl)methyl]-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
Formula:	C15 H13 B N3 O6 S
Formal charge:	-1
Formula weight:	374.156 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3,3-bis(oxidanyl)-9-[(4-thiophen-2-yl-1,2,3-triazol-1-yl)methyl]-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H13BN3O6S/c20-15(21)13-9(3-4-11-14(13)25-16(22,23)8-24-11)6-19-7-10(17-18-19)12-2-1-5-26-12/h1-5,7,22-23H,6,8H2,(H,20,21)/q-1
InChIKey	InChI	1.06	FDTCVAUEKIBKHD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1c(Cn2cc(nn2)c3sccc3)ccc4OC[B-](O)(O)Oc14
SMILES	CACTVS	3.385	OC(=O)c1c(Cn2cc(nn2)c3sccc3)ccc4OC[B-](O)(O)Oc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccs4)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccs4)(O)O

250359

PDB entries from 2026-03-11

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