Chemical Components in the PDB

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CRN : Summary

Code

CRN

One-letter code

X

Molecule name

N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE

Synonyms

CREATINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-carbamimidoyl-N-methylglycine
OpenEye OEToolkits 1.5.0 2-(carbamimidoyl-methyl-amino)ethanoic acid

Formula

C4 H9 N3 O2

Formal charge

0

Molecular weight

131.133 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN(C(=[N@H])N)C
SMILES CACTVS 3.341 CN(CC(O)=O)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 CN(CC(=O)O)C(=N)N
Canonical SMILES CACTVS 3.341 CN(CC(O)=O)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(CC(=O)O)C(=N)N

IUPAC InChI

InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

IUPAC InChI key

CVSVTCORWBXHQV-UHFFFAOYSA-N
CRN

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-30

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



CRN : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O9 O O9 N N N 0 -0.354 -0.202 2.971
2 C7 C C7 N N N 0 -0.031 0.11 1.706
3 O8 O O8 N N N 0 0.086 1.268 1.382
4 C5 C C5 N N N 0 0.182 -0.981 0.691
5 N1 N N1 N N N 0 0.521 -0.385 -0.603
6 C4 C C4 N N N 0 1.921 -0.128 -0.947
7 C2 C C2 N N N 0 -0.475 -0.067 -1.495
8 N6 N N6 N N N 0 -1.721 -0.296 -1.19
9 N3 N N3 N N N 0 -0.157 0.492 -2.71
10 HO9 H HO9 N N N 0 -0.491 0.499 3.623
11 H51 H 1H5 N N N 0 -0.73 -1.569 0.592
12 H52 H 2H5 N N N 0 0.997 -1.627 1.018
13 H41 H 1H4 N N N 0 2.562 -0.443 -0.123
14 H42 H 2H4 N N N 0 2.184 -0.688 -1.845
15 H43 H 3H4 N N N 0 2.061 0.936 -1.129
16 HN6 H HN6 N N N 0 -2.424 -0.071 -1.819
17 HN31 H 1HN3 N N N 0 -0.859 0.716 -3.34
18 HN32 H 2HN3 N N N 0 0.77 0.662 -2.938



CRN : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O9 C7 O C sing 1.34 N N
2 O9 HO9 O H sing 0.97 N N
3 C7 O8 C O doub 1.21 N N
4 C7 C5 C C sing 1.51 N N
5 C5 N1 C N sing 1.46 N N
6 C5 H51 C H sing 1.09 N N
7 C5 H52 C H sing 1.09 N N
8 N1 C4 N C sing 1.46 N N
9 N1 C2 N C sing 1.37 N N
10 C4 H41 C H sing 1.09 N N
11 C4 H42 C H sing 1.09 N N
12 C4 H43 C H sing 1.09 N N
13 C2 N6 C N doub 1.3 N N
14 C2 N3 C N sing 1.37 N N
15 N6 HN6 N H sing 0.97 N N
16 N3 HN31 N H sing 0.97 N N
17 N3 HN32 N H sing 0.97 N N



CRN : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
CRN 1v7z Open in New Window Bound ligand 6 1
CRN 3a6j Open in New Window Bound ligand 5 1
CRN 3b6r Open in New Window Bound ligand 1 1