Chemical Components in the PDB

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URQ : Summary

Code

URQ

One-letter code

X

Molecule name

(2S)-3-(carbamoylamino)-2-methylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(carbamoylamino)-2-methylpropanoic acid
OpenEye OEToolkits 1.7.6 (2S)-3-(aminocarbonylamino)-2-methyl-propanoic acid

Formula

C5 H10 N2 O3

Formal charge

0

Molecular weight

146.144 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(C(=O)O)C)N
SMILES CACTVS 3.385 C[CH](CNC(N)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CNC(=O)N)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](CNC(N)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CNC(=O)N)C(=O)O

IUPAC InChI

InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m0/s1

IUPAC InChI key

PHENTZNALBMCQD-VKHMYHEASA-N
URQ

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-02

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



URQ : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O41 O O41 N N N 0 2.243 -1.472 -0.168
2 C4 C C4 N N N 0 2.328 -0.305 0.129
3 O42 O O42 N N N 0 3.533 0.25 0.332
4 C5 C C5 S N N 0 1.081 0.53 0.267
5 C7 C C7 N N N 0 1.132 1.691 -0.729
6 C6 C C6 N N N 0 -0.147 -0.336 -0.02
7 N1 N N1 N N N 0 -1.362 0.443 0.23
8 C2 C C2 N N N 0 -2.573 -0.119 0.042
9 O2 O O2 N N N 0 -2.656 -1.272 -0.335
10 N3 N N3 N N N 0 -3.691 0.597 0.272
11 H1 H H1 N N N 0 4.304 -0.324 0.228
12 H2 H H2 N N N 0 0.23 2.295 -0.629
13 H3 H H3 N N N 0 2.007 2.308 -0.524
14 H4 H H4 N N N 0 -0.129 -0.657 -1.061
15 H5 H H5 N N N 0 -3.625 1.517 0.573
16 H6 H H6 N N N 0 -4.563 0.193 0.137
17 H7 H H7 N N N 0 1.019 0.925 1.282
18 H8 H H8 N N N 0 1.194 1.296 -1.743
19 H9 H H9 N N N 0 -0.135 -1.21 0.631
20 H10 H H10 N N N 0 -1.296 1.363 0.531



URQ : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C5 C C sing 1.53 N N
2 C5 C6 C C sing 1.53 N N
3 C5 C4 C C sing 1.51 N N
4 C6 N1 C N sing 1.46 N N
5 O41 C4 O C doub 1.21 N N
6 N1 C2 N C sing 1.35 N N
7 C4 O42 C O sing 1.34 N N
8 C2 N3 C N sing 1.35 N N
9 C2 O2 C O doub 1.22 N N
10 O42 H1 O H sing 0.97 N N
11 C7 H2 C H sing 1.09 N N
12 C7 H3 C H sing 1.09 N N
13 C6 H4 C H sing 1.09 N N
14 N3 H5 N H sing 0.97 N N
15 N3 H6 N H sing 0.97 N N
16 C5 H7 C H sing 1.09 N N
17 C7 H8 C H sing 1.09 N N
18 C6 H9 C H sing 1.09 N N
19 N1 H10 N H sing 0.97 N N



URQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
URQ 4lcq Open in New Window Bound ligand 1 1