Chemical Components in the PDB

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NWG : Summary

Code

NWG

One-letter code

X

Molecule name

5-[(diaminomethylidene)amino]-2-oxopentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(diaminomethylidene)amino]-2-oxopentanoic acid
OpenEye OEToolkits 2.0.7 5-[bis(azanyl)methylideneamino]-2-oxidanylidene-pentanoic acid

Formula

C6 H11 N3 O3

Formal charge

0

Molecular weight

173.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C(O)=O)CCC\N=C(/N)N
SMILES CACTVS 3.385 NC(N)=NCCCC(=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)C(=O)O)CN=C(N)N
Canonical SMILES CACTVS 3.385 NC(N)=NCCCC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)C(=O)O)CN=C(N)N

IUPAC InChI

InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

IUPAC InChI key

ARBHXJXXVVHMET-UHFFFAOYSA-N
NWG

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-29

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned



NWG : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 2.099 -0.36 0.016
2 C02 C C2 N N N 0 3.467 0.225 0.1
3 C05 C C3 N N N 0 0.924 0.517 -0.331
4 C06 C C4 N N N 0 -0.352 -0.327 -0.356
5 C07 C C5 N N N 0 -1.546 0.564 -0.708
6 C09 C C6 N N N 0 -3.728 0.001 0.113
7 N08 N N1 N N N 0 -2.768 -0.244 -0.733
8 N10 N N2 N N N 0 -3.652 1.096 0.941
9 N11 N N3 N N N 0 -4.818 -0.835 0.178
10 O03 O O1 N N N 0 4.517 -0.559 0.404
11 O04 O O2 N N N 0 3.634 1.409 -0.107
12 O12 O O3 N N N 0 1.933 -1.539 0.221
13 H1 H H1 N N N 0 0.824 1.303 0.417
14 H2 H H2 N N N 0 1.082 0.966 -1.311
15 H3 H H3 N N N 0 -0.253 -1.113 -1.104
16 H4 H H4 N N N 0 -0.511 -0.776 0.624
17 H5 H H5 N N N 0 -1.645 1.35 0.04
18 H6 H H6 N N N 0 -2.961 1.763 0.802
19 H7 H H7 N N N 0 -4.289 1.202 1.665
20 H8 H H8 N N N 0 -4.871 -1.607 -0.406
21 H9 H H9 N N N 0 5.385 -0.134 0.446
22 H10 H H10 N N N 0 -1.387 1.013 -1.689
23 H11 H H11 N N N 0 -5.532 -0.652 0.808



NWG : 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 N11 C09 N C sing 1.38 N N
2 C09 N08 C N doub 1.3 N N
3 C09 N10 C N sing 1.37 N N
4 N08 C07 N C sing 1.47 N N
5 C06 C07 C C sing 1.53 N N
6 C06 C05 C C sing 1.53 N N
7 O04 C02 O C doub 1.21 N N
8 C05 C01 C C sing 1.51 N N
9 C02 C01 C C sing 1.49 N N
10 C02 O03 C O sing 1.35 N N
11 C01 O12 C O doub 1.21 N N
12 C05 H1 C H sing 1.09 N N
13 C05 H2 C H sing 1.09 N N
14 C06 H3 C H sing 1.09 N N
15 C06 H4 C H sing 1.09 N N
16 C07 H5 C H sing 1.09 N N
17 N10 H6 N H sing 0.97 N N
18 N10 H7 N H sing 0.97 N N
19 N11 H8 N H sing 0.97 N N
20 O03 H9 O H sing 0.97 N N
21 C07 H10 C H sing 1.09 N N
22 N11 H11 N H sing 0.97 N N



NWG : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
NWG 6p35 Open in New Window Bound ligand 2 1
NWG 8rvc Open in New Window Bound ligand 2 1