Chemical Components in the PDB

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AIO : Summary

Code

AIO

One-letter code

X

Molecule name

[(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2R)-1-(L-alanyl-L-isoleucyl)pyrrolidin-2-yl]boronic acid
OpenEye OEToolkits 1.5.0 [(2R)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]boronic acid

Formula

C13 H26 B N3 O4

Formal charge

0

Molecular weight

299.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCCC1B(O)O)C(NC(=O)C(N)C)C(C)CC
SMILES CACTVS 3.341 CC[CH](C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1B(O)O
SMILES OpenEye OEToolkits 1.5.0 B(C1CCCN1C(=O)C(C(C)CC)NC(=O)C(C)N)(O)O
Canonical SMILES CACTVS 3.341 CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1B(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)N)(O)O

IUPAC InChI

InChI=1S/C13H26BN3O4/c1-4-8(2)11(16-12(18)9(3)15)13(19)17-7-5-6-10(17)14(20)21/h8-11,20-21H,4-7,15H2,1-3H3,(H,16,18)/t8-,9-,10-,11-/m0/s1

IUPAC InChI key

ZJPVCZLCDXPKCH-NAKRPEOUSA-N
AIO

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned