Chemical Components in the PDB

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URE : Summary

Code

URE

One-letter code

X

Molecule name

UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 urea
OpenEye OEToolkits 1.5.0 urea

Formula

C H4 N2 O

Formal charge

0

Molecular weight

60.055 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)N
SMILES CACTVS 3.341 NC(N)=O
SMILES OpenEye OEToolkits 1.5.0 C(=O)(N)N
Canonical SMILES CACTVS 3.341 NC(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(=O)(N)N

IUPAC InChI

InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

IUPAC InChI key

XSQUKJJJFZCRTK-UHFFFAOYSA-N
URE

wwPDB Information

Atom count

8 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



URE : Atoms of Molecule

Total Number of Atoms: 8
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 0.052 0.0 0.0
2 HN11 H 1HN1 N N N 0 -0.136 0.0 2.007
3 HN12 H 2HN1 N N N 0 -1.591 0.0030 1.167
4 HN21 H 1HN2 N N N 0 -0.136 0.0 -2.007
5 HN22 H 2HN2 N N N 0 -1.591 0.0 -1.167
6 N1 N N1 N N N 0 -0.621 0.0 1.167
7 N2 N N2 N N N 0 -0.621 0.0 -1.167
8 O O O N N N 0 1.267 0.0 0.0



URE : Chemical Bonds

Total Number of Bonds: 7
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C O C O doub 1.22 N N
2 C N1 C N sing 1.35 N N
3 C N2 C N sing 1.35 N N
4 N1 HN11 N H sing 0.97 N N
5 N1 HN12 N H sing 0.97 N N
6 N2 HN21 N H sing 0.97 N N
7 N2 HN22 N H sing 0.97 N N



URE : Used in PDB Entries

Total Number of PDB Entries: 79
Ligand Code PDB Entry ID Type Total Distinct
URE 1bv3 Open in New Window Bound ligand 1 1
URE 1ddr Open in New Window Bound ligand 5 1
URE 1ep5 Open in New Window Bound ligand 7 1
URE 1hqg Open in New Window Bound ligand 3 1
URE 1xdq Open in New Window Bound ligand 5 1
URE 1xr8 Open in New Window Bound ligand 1 1
URE 1xr9 Open in New Window Bound ligand 1 1
URE 2f30 Open in New Window Bound ligand 2 1
URE 2f56 Open in New Window Bound ligand 11 1
URE 2i1j Open in New Window Bound ligand 2 1
URE 2i1k Open in New Window Bound ligand 1 1
URE 2j8x Open in New Window Bound ligand 2 1
URE 2oly Open in New Window Bound ligand 7 1
URE 2om0 Open in New Window Bound ligand 12 1
URE 2omg Open in New Window Bound ligand 6 1
URE 2omh Open in New Window Bound ligand 4 1
URE 2q8v Open in New Window Bound ligand 2 1
URE 2r2x Open in New Window Bound ligand 1 1
URE 2xl7 Open in New Window Bound ligand 1 1
URE 2xla Open in New Window Bound ligand 4 1
URE 2yhc Open in New Window Bound ligand 1 1
URE 3bct Open in New Window Bound ligand 8 1
URE 3ep5 Open in New Window Bound ligand 1 1
URE 3l4p Open in New Window Bound ligand 1 1
URE 3mff Open in New Window Bound ligand 3 1
URE 3msf Open in New Window Bound ligand 1 1
URE 3nls Open in New Window Bound ligand 1 1
URE 3p06 Open in New Window Bound ligand 1 1
URE 3rpw Open in New Window Bound ligand 1 1
URE 3tpj Open in New Window Bound ligand 4 1
URE 3tpp Open in New Window Bound ligand 11 1
URE 3ub6 Open in New Window Bound ligand 2 1
URE 3umv Open in New Window Bound ligand 9 1
URE 3uqu Open in New Window Bound ligand 2 1
URE 3uqx Open in New Window Bound ligand 7 1
URE 3va7 Open in New Window Bound ligand 1 1
URE 3zyr Open in New Window Bound ligand 2 1
URE 4ce8 Open in New Window Bound ligand 1 1
URE 4ev8 Open in New Window Bound ligand 18 1
URE 4ev9 Open in New Window Bound ligand 42 1
URE 4eva Open in New Window Bound ligand 72 1
URE 4evp Open in New Window Bound ligand 43 1
URE 4evt Open in New Window Bound ligand 56 1
URE 4fco Open in New Window Bound ligand 2 1
URE 4fgx Open in New Window Bound ligand 1 1
URE 4fqf Open in New Window Bound ligand 6 1
URE 4fr8 Open in New Window Bound ligand 6 1
URE 4gxe Open in New Window Bound ligand 7 1
URE 4gy3 Open in New Window Bound ligand 19 1
URE 4omx Open in New Window Bound ligand 3 1
URE 4qg3 Open in New Window Bound ligand 1 1
URE 4tpu Open in New Window Bound ligand 2 1
URE 4u4m Open in New Window Bound ligand 10 1
URE 4yv8 Open in New Window Polymer component 1 1
URE 5apu Open in New Window Bound ligand 1 1
URE 5apw Open in New Window Bound ligand 1 1
URE 5aun Open in New Window Bound ligand 3 1
URE 5i4x Open in New Window Bound ligand 7 1
URE 5i4y Open in New Window Bound ligand 21 1
URE 5i53 Open in New Window Bound ligand 12 1
URE 5i54 Open in New Window Bound ligand 7 1
URE 5ii0 Open in New Window Bound ligand 1 1
URE 5ni9 Open in New Window Bound ligand 2 1
URE 5nig Open in New Window Bound ligand 1 1
URE 5nxf Open in New Window Bound ligand 1 1
URE 5ulp Open in New Window Bound ligand 8 1
URE 5v0n Open in New Window Bound ligand 2 1
URE 6dhc Open in New Window Bound ligand 4 1
URE 6ewn Open in New Window Bound ligand 44 1
URE 6fej Open in New Window Bound ligand 3 1
URE 6nfp Open in New Window Bound ligand 16 1
URE 6qdy Open in New Window Bound ligand 1 1
URE 7a36 Open in New Window Bound ligand 13 1
URE 7a37 Open in New Window Bound ligand 9 1
URE 7b9j Open in New Window Bound ligand 4 1
URE 7jow Open in New Window Bound ligand 1 1
URE 7lol Open in New Window Bound ligand 1 1
URE 7s6e Open in New Window Bound ligand 2 1
URE 7s6f Open in New Window Bound ligand 1 1