Chemical Components in the PDB

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XKV : Summary

Code

XKV

One-letter code

X

Molecule name

(2R)-2-aminobutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-aminobutanamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanylbutanamide

Formula

C4 H10 N2 O

Formal charge

0

Molecular weight

102.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(N)C(N)=O
SMILES CACTVS 3.385 CC[CH](N)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CCC(C(=O)N)N
Canonical SMILES CACTVS 3.385 CC[C@H](N)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](C(=O)N)N

IUPAC InChI

InChI=1S/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)

IUPAC InChI key

HNNJFUDLLWOVKZ-UHFFFAOYSA-N
XKV

wwPDB Information

Atom count

17 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-18

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned



XKV : Atoms of Molecule

Total Number of Atoms: 17
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 2.635 0.551 -0.067
2 C02 C C2 N N N 0 1.185 0.637 -0.548
3 C03 C C3 S N N 0 0.278 -0.11 0.432
4 N04 N N1 N N N 0 0.609 -1.541 0.412
5 C05 C C4 N N N 0 -1.162 0.078 0.027
6 N06 N N2 N N N 0 -1.809 1.215 0.349
7 O07 O O1 N N N 0 -1.738 -0.795 -0.587
8 H012 H H1 N N N 0 2.939 -0.494 -0.016
9 H013 H H2 N N N 0 3.281 1.084 -0.765
10 H011 H H3 N N N 0 2.718 1.003 0.921
11 H022 H H4 N N N 0 0.881 1.683 -0.599
12 H021 H H5 N N N 0 1.102 0.186 -1.536
13 H031 H H6 N N N 0 0.427 0.283 1.438
14 H041 H H7 N N N 0 0.479 -1.929 -0.51
15 H042 H H8 N N N 0 1.55 -1.699 0.741
16 H062 H H10 N N N 0 -1.349 1.913 0.84
17 H061 H H11 N N N 0 -2.736 1.337 0.088



XKV : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 C01 C C sing 1.53 N N
2 C03 C02 C C sing 1.53 N N
3 N04 C03 N C sing 1.47 N N
4 C05 C03 C C sing 1.51 N N
5 N06 C05 N C sing 1.35 N N
6 O07 C05 O C doub 1.21 N N
7 C01 H012 C H sing 1.09 N N
8 C01 H013 C H sing 1.09 N N
9 C01 H011 C H sing 1.09 N N
10 C02 H022 C H sing 1.09 N N
11 C02 H021 C H sing 1.09 N N
12 C03 H031 C H sing 1.09 N N
13 N04 H041 N H sing 1.01 N N
14 N04 H042 N H sing 1.01 N N
15 N06 H062 N H sing 0.97 N N
16 N06 H061 N H sing 0.97 N N



XKV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
XKV 5s89 Open in New Window Bound ligand 1 1