Chemical Components in the PDB

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K9B : Summary

Code

K9B

One-letter code

X

Molecule name

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

Formula

C19 H29 B N3 O6

Formal charge

-1

Molecular weight

406.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCN[CH]1CC[CH](CC1)CC(=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)CC3CCC(CC3)NCCN)(O)O
Canonical SMILES CACTVS 3.385 NCCN[C@H]1CC[C@@H](CC1)CC(=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)CC3CCC(CC3)NCCN)(O)O

IUPAC InChI

InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1

IUPAC InChI key

BZPCNLIYJBPHQK-NOLJZWGESA-N
K9B

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-07

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned