Chemical Components in the PDB

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OK3 : Summary

Code

OK3

One-letter code

X

Molecule name

(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

Formula

C17 H18 B N2 O6

Formal charge

-1

Molecular weight

357.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
SMILES OpenEye OEToolkits 2.0.7 [B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O
Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)C(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
Canonical SMILES OpenEye OEToolkits 2.0.7 [B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O

IUPAC InChI

InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1

IUPAC InChI key

QLXKUYDHLJOWQG-AWEZNQCLSA-N
OK3

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-08

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned