Chemical Components in the PDB

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S1E : Summary

Code

S1E

One-letter code

X

Molecule name

N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-oxidanyl-~{N},~{N}-bis(phenylmethyl)-3~{H}-2,1-benzoxaborole-6-carboxamide

Formula

C22 H20 B N O3

Formal charge

0

Molecular weight

357.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4ccccc4)O
Canonical SMILES CACTVS 3.385 OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4ccccc4)O

IUPAC InChI

InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2

IUPAC InChI key

KHPGSFWNOIQUOW-UHFFFAOYSA-N
S1E

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-05

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned