Biological Structure Resource | NDB | Structure Finder | à la mode | mmCIF

À La Mode Component ID: ura

Component name: (view abbreviated component mmCIF) (view full component mmCIF)

uracil

Component description:

Model constructed for uracil with an N1-glycosidic linkage.

Component formula and formula weight:

H3 C5 N2 O2 ( 123.1 grams/mole)

Modeled component diagram:


Modeled component formula and formula weight:

C5 N2 O2 ( 120.1 grams/mole)

Component canonical SMILES string [Created by the Daylight Toolkit]:

Cn1ccc(=O)[nH]c1=O

Component exchange SMILES string:

N1(C(N(C(C(=C1[H])[H])=O)[H])=O)C([H])([H])[H]

Component constructed from 60 CSD V. 512 structures (CSD ID[Molecule No.])

adypur10[1]adypur10[2]aurcpb[1]benxex[1]beurid10[1]beurid10[2]
biyrik[1]bofwic[1]budvur10[1]bufyik[1]cekluz[1]ciryux[1]
daurid01[1]fecfau[1]fecfau[2]funten[1]gathoy[1]gidzic10[1]
hihtoh[1]jikbua[1]jikbua[2]jucnok[1]jucpay[1]katyot[1]
kofguh[1]lyfura[1]metura01[1]metura02[1]metura03[1]metura04[1]
mxeurd[1]pabkos[1]suromm[1]thfurc10[1]thpyur[1]uraraf01[1]
uraraf10[1]uridmp10[1]vanjez[1]vomfim[1]vomgaf[1]voyvag[1]
voyvek[1]voyvio[1]vukgox[1]waxlem[1]waxlem[2]wibwin[1]
wirzig[1]yedheu[1]yerdaa[1]yerdee[1]yerdee[2]yerdoo[1]
yerduu[1]yibdoc[1]yogyoi[1]zamtem[1]zodxev[1]zzzapa10[1]

Bond Distance Table:


Atom 1 Atom 2 Distance E.S.D. Type
N1 C2 1.3798 0.0096 sing
C2 N3 1.3737 0.0081 sing
N3 C4 1.3810 0.0102 sing
C4 C5 1.4304 0.0098 sing
C5 C6 1.3370 0.0090 doub
C6 N1 1.3737 0.0088 sing
C2 O2 1.2186 0.0081 doub
C4 O4 1.2314 0.0113 doub
N1 C1* 1.4719 0.0148 sing
N3 H3 n.a. n.a. sing
C5 H5 n.a. n.a. sing
C6 H6 n.a. n.a. sing

View histograms of bond distance distributions.

Bond Angle Table:


Atom 1 Atom 2 Atom 3 Angle E.S.D.
C6 N1 C2 121.03 0.51
N1 C2 N3 114.92 0.70
C2 N3 C4 126.96 0.88
N3 C4 C5 114.50 0.87
C4 C5 C6 119.75 0.74
C5 C6 N1 122.69 0.53
N1 C2 O2 122.86 0.71
N3 C2 O2 122.21 0.79
N3 C4 O4 119.48 0.78
C5 C4 O4 126.01 0.67
C6 N1 C1* 121.30 1.42
C2 N1 C1* 117.54 1.32

View histograms of bond angle distributions.

Torsion Angle Table:


Atom 1 Atom 2 Atom 3 Atom 4 Angle E.S.D.
N1 C2 N3 C4 0.58 3.18
C2 N3 C4 C5 359.31 2.81
N3 C4 C5 C6 0.24 2.58
C4 C5 C6 N1 0.28 1.31
C5 C6 N1 C2 359.59 2.42
C6 N1 C2 N3 360.00 3.54
C6 N1 C2 O2 179.92 3.05
C4 N3 C2 O2 180.66 2.90
C2 N3 C4 O4 179.58 2.85
C6 C5 C4 O4 179.95 2.82
C5 C6 N1 C1* 179.92 4.33
O2 C2 N1 C1* 359.59 4.32
N3 C2 N1 C1* 179.67 4.57

View histograms of torsion angle distributions.
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