Chemical Components in the PDB

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NFQ : Summary

Code

NFQ

One-letter code

X

Molecule name

N-[(E)-iminomethyl]-L-aspartic acid

Synonyms

N-formimino-L-Aspartate

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(E)-iminomethyl]-L-aspartic acid
OpenEye OEToolkits 1.7.0 (2S)-2-methanimidamidobutanedioic acid

Formula

C5 H8 N2 O4

Formal charge

0

Molecular weight

160.128 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC=[N@H])CC(=O)O
SMILES CACTVS 3.370 OC(=O)C[CH](NC=N)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(C(C(=O)O)NC=N)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)C[C@H](NC=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C/N[C@@H](CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

IUPAC InChI key

XTPIFIMCFHNJOH-VKHMYHEASA-N
NFQ

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



NFQ : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 1.49 -1.061 0.0
2 N N N N N N 0 0.402 0.976 -0.746
3 O1 O O1 N N N 0 1.594 -2.185 0.726
4 O2 O O2 N N N 0 2.366 -0.76 -0.776
5 CA C CA S N N 0 0.278 -0.179 0.148
6 CB C CB N N N 0 -0.979 -0.972 -0.217
7 CF C CF N N N 0 1.097 2.085 -0.339
8 NF N NF N N N 0 1.642 2.112 0.833
9 CG C CG N N N 0 -2.2 -0.13 0.048
10 OD1 O OD1 N N N 0 -2.077 0.991 0.484
11 OD2 O OD2 N N N 0 -3.423 -0.623 -0.2
12 HN H HN N N N 0 -0.007 0.955 -1.625
13 HO1 H HO1 N N N 0 2.388 -2.721 0.594
14 HA H HA N N N 0 0.203 0.166 1.179
15 HB H HB N N N 0 -0.945 -1.241 -1.272
16 HBA H HBA N N N 0 -1.024 -1.878 0.388
17 HF H HF N N N 0 1.189 2.936 -0.998
18 HNF H HNF N N N 0 2.134 2.897 1.121
19 HOD2 H HOD2 N N N 0 -4.175 -0.046 -0.014



NFQ : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA C C C sing 1.51 N N
2 O2 C O C doub 1.21 N N
3 C O1 C O sing 1.34 N N
4 CF N C N sing 1.37 N N
5 CA N C N sing 1.47 N N
6 N HN N H sing 0.97 N N
7 O1 HO1 O H sing 0.97 N N
8 CB CA C C sing 1.53 N N
9 CA HA C H sing 1.09 N N
10 CG CB C C sing 1.51 N N
11 CB HB C H sing 1.09 N N
12 CB HBA C H sing 1.09 N N
13 CF NF C N doub 1.29 N N
14 CF HF C H sing 1.08 N N
15 NF HNF N H sing 0.97 N N
16 OD1 CG O C doub 1.21 N N
17 OD2 CG O C sing 1.34 N N
18 OD2 HOD2 O H sing 0.97 N N



NFQ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
NFQ 3mdw Open in New Window Bound ligand 4 1
NFQ 4rdv Open in New Window Bound ligand 4 1
NFQ 4rzb Open in New Window Bound ligand 2 1