Chemical Components in the PDB

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GIO : Summary

Code

GIO

One-letter code

X

Molecule name

CYCLO-(GLYCINE-L-PROLINE) INHIBITOR

Systematic names

ProgramVersionName
ACDLabs 10.04 (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
OpenEye OEToolkits 1.5.0 (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione

Formula

C7 H10 N2 O2

Formal charge

0

Molecular weight

154.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N2C(C(=O)NC1)CCC2
SMILES CACTVS 3.341 O=C1CNC(=O)[CH]2CCCN12
SMILES OpenEye OEToolkits 1.5.0 C1CC2C(=O)NCC(=O)N2C1
Canonical SMILES CACTVS 3.341 O=C1CNC(=O)[C@@H]2CCCN12
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@H]2C(=O)NCC(=O)N2C1

IUPAC InChI

InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1

IUPAC InChI key

OWOHLURDBZHNGG-YFKPBYRVSA-N
GIO

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



GIO : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OP O OP N N N 0 2.637 0.311 -0.075
2 CP C CP N N N 0 1.54 -0.015 0.327
3 CAP C CAP S N N 0 0.518 -0.573 -0.631
4 CBP C CBP N N N 0 0.7 0.075 -2.023
5 CGP C CGP N N N 0 -0.737 -0.027 -2.602
6 CDP C CDP N N N 0 -1.63 0.189 -1.36
7 NP N NP N N N 0 -0.816 -0.135 -0.171
8 C C C N N N 0 -1.147 -0.024 1.131
9 O O O N N N 0 -2.272 0.277 1.469
10 CA C CA N N N 0 -0.069 -0.295 2.157
11 N N N N N N 0 1.23 0.119 1.631
12 HAP H HAP N N N 0 0.58 -1.66 -0.687
13 HBP1 H 1HBP N N N 0 1.011 1.116 -1.932
14 HBP2 H 2HBP N N N 0 1.407 -0.49 -2.629
15 HGP1 H 1HGP N N N 0 -0.91 0.753 -3.343
16 HGP2 H 2HGP N N N 0 -0.909 -1.013 -3.033
17 HDP1 H 1HDP N N N 0 -1.967 1.225 -1.322
18 HDP2 H 2HDP N N N 0 -2.487 -0.482 -1.398
19 HAC1 H 1HAC N N N 0 -0.287 0.263 3.067
20 HAC2 H 2HAC N N N 0 -0.045 -1.361 2.384
21 H H H N N N 0 1.885 0.501 2.236



GIO : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OP CP O C doub 1.21 N N
2 CP CAP C C sing 1.51 N N
3 CP N C N sing 1.35 N N
4 CAP CBP C C sing 1.55 N N
5 CAP NP C N sing 1.48 N N
6 CAP HAP C H sing 1.09 N N
7 CBP CGP C C sing 1.55 N N
8 CBP HBP1 C H sing 1.09 N N
9 CBP HBP2 C H sing 1.09 N N
10 CGP CDP C C sing 1.54 N N
11 CGP HGP1 C H sing 1.09 N N
12 CGP HGP2 C H sing 1.09 N N
13 CDP NP C N sing 1.48 N N
14 CDP HDP1 C H sing 1.09 N N
15 CDP HDP2 C H sing 1.09 N N
16 NP C N C sing 1.35 N N
17 C O C O doub 1.21 N N
18 C CA C C sing 1.51 N N
19 CA N C N sing 1.46 N N
20 CA HAC1 C H sing 1.09 N N
21 CA HAC2 C H sing 1.09 N N
22 N H N H sing 0.97 N N



GIO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GIO 1w1p Open in New Window Bound ligand 2 1