Chemical Components in the PDB

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NMG : Summary

Code

NMG

One-letter code

X

Molecule name

GUANIDINO ACETATE

Synonyms

N-[AMINO(IMINO)METHYL]GLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-carbamimidoylglycine
OpenEye OEToolkits 1.5.0 2-carbamimidamidoethanoic acid

Formula

C3 H7 N3 O2

Formal charge

0

Molecular weight

117.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CNC(=[N@H])N
SMILES CACTVS 3.341 NC(=N)NCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NCC(=O)O
Canonical SMILES CACTVS 3.341 NC(=N)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/N)\NCC(=O)O

IUPAC InChI

InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

IUPAC InChI key

BPMFZUMJYQTVII-UHFFFAOYSA-N
NMG

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



NMG : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CG C CG N N N 0 -0.057 0.0 -1.833
2 CD C CD N N N 0 0.641 0.0 -0.497
3 NE N NE N N N 0 -0.355 0.0 0.575
4 CZ C CZ N N N 0 0.048 0.0 1.889
5 NH1 N NH1 N N N 0 -0.887 0.0 2.896
6 NH2 N NH2 N N N 0 1.319 0.0 2.18
7 O1 O O1 N N N 0 0.661 0.0 -2.966
8 O2 O O2 N N N 0 -1.264 0.0 -1.882
9 HD1 H 1HD N N N 0 1.265 0.89 -0.414
10 HD2 H 2HD N N N 0 1.265 -0.889 -0.414
11 HNE H HNE N N N 0 -1.301 0.0 0.358
12 HH11 H 1HH1 N N N 0 -0.601 0.0 3.823
13 HH12 H 2HH1 N N N 0 -1.832 0.0030 2.68
14 HH2 H HH2 N N N 0 1.979 0.0 1.469
15 HO1 H HO1 N N N 0 0.212 0.0 -3.823



NMG : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CG CD C C sing 1.51 N N
2 CG O1 C O sing 1.34 N N
3 CG O2 C O doub 1.21 N N
4 CD NE C N sing 1.46 N N
5 CD HD1 C H sing 1.09 N N
6 CD HD2 C H sing 1.09 N N
7 NE CZ N C sing 1.37 N N
8 NE HNE N H sing 0.97 N N
9 CZ NH1 C N sing 1.37 N N
10 CZ NH2 C N doub 1.3 N N
11 NH1 HH11 N H sing 0.97 N N
12 NH1 HH12 N H sing 0.97 N N
13 NH2 HH2 N H sing 0.97 N N
14 O1 HO1 O H sing 0.97 N N



NMG : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
NMG 1xcj Open in New Window Bound ligand 1 1
NMG 4v7n Open in New Window Bound ligand 36 1