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BBB : Summary
Code ![](/pdbe/static/images/help.png)
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BBB
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C21 H22 N2 O6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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398.409 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1C(=C(O)N(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3 |
SMILES
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CACTVS |
3.341 |
OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cccc(OCc3ccccc3)c2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O)COCCO)O |
Canonical SMILES
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CACTVS |
3.341 |
OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cccc(OCc3ccccc3)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O)COCCO)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CAWXCABXSPTFRN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2004-08-10
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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BBB : Atoms of Molecule
Total Number of Atoms: 51
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
OAC |
O |
OAC |
N |
N |
N |
0 |
7.586 |
1.408 |
1.987 |
2 |
CAN |
C |
CAN |
N |
N |
N |
0 |
7.441 |
2.36 |
3.034 |
3 |
CAO |
C |
CAO |
N |
N |
N |
0 |
6.123 |
3.09 |
2.859 |
4 |
OAT |
O |
OAT |
N |
N |
N |
0 |
5.062 |
2.145 |
2.891 |
5 |
CAR |
C |
CAR |
N |
N |
N |
0 |
3.8 |
2.774 |
2.731 |
6 |
NBC |
N |
NBC |
N |
Y |
N |
0 |
2.754 |
1.753 |
2.808 |
7 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
2.199 |
1.444 |
4.058 |
8 |
OAB |
O |
OAB |
N |
N |
N |
0 |
2.527 |
1.977 |
5.12 |
9 |
NAS |
N |
NAS |
N |
Y |
N |
0 |
1.216 |
0.458 |
4.03 |
10 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
0.755 |
-0.22 |
2.918 |
11 |
OAA |
O |
OAA |
N |
N |
N |
0 |
-0.112 |
-1.089 |
2.976 |
12 |
CAY |
C |
CAY |
N |
Y |
N |
0 |
2.345 |
1.12 |
1.636 |
13 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
1.387 |
0.172 |
1.623 |
14 |
CAQ |
C |
CAQ |
N |
N |
N |
0 |
0.856 |
-0.548 |
0.416 |
15 |
CAW |
C |
CAW |
N |
Y |
N |
0 |
1.367 |
-1.957 |
0.321 |
16 |
CAK |
C |
CAK |
N |
Y |
N |
0 |
0.486 |
-2.988 |
0.015 |
17 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
0.961 |
-4.296 |
-0.072 |
18 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
2.312 |
-4.564 |
0.147 |
19 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
2.714 |
-2.215 |
0.541 |
20 |
CAX |
C |
CAX |
N |
Y |
N |
0 |
3.189 |
-3.524 |
0.454 |
21 |
OAU |
O |
OAU |
N |
N |
N |
0 |
4.507 |
-3.785 |
0.667 |
22 |
CAP |
C |
CAP |
N |
N |
N |
0 |
5.348 |
-2.675 |
0.976 |
23 |
CAV |
C |
CAV |
N |
Y |
N |
0 |
6.758 |
-3.16 |
1.143 |
24 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
7.205 |
-3.559 |
2.398 |
25 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
8.516 |
-4.01 |
2.553 |
26 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
9.371 |
-4.059 |
1.452 |
27 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
8.916 |
-3.657 |
0.197 |
28 |
CAI |
C |
CAI |
N |
Y |
N |
0 |
7.605 |
-3.206 |
0.041 |
29 |
OAD |
O |
OAD |
N |
N |
N |
0 |
3.002 |
1.537 |
0.491 |
30 |
HAC |
H |
HAC |
N |
N |
N |
0 |
6.989 |
0.671 |
2.195 |
31 |
HAN1 |
H |
1HAN |
N |
N |
N |
0 |
7.472 |
1.825 |
3.988 |
32 |
HAN2 |
H |
2HAN |
N |
N |
N |
0 |
8.278 |
3.062 |
2.977 |
33 |
HAO1 |
H |
1HAO |
N |
N |
N |
0 |
6.086 |
3.612 |
1.898 |
34 |
HAO2 |
H |
2HAO |
N |
N |
N |
0 |
5.97 |
3.804 |
3.673 |
35 |
HAR1 |
H |
1HAR |
N |
N |
N |
0 |
3.624 |
3.5 |
3.531 |
36 |
HAR2 |
H |
2HAR |
N |
N |
N |
0 |
3.728 |
3.259 |
1.753 |
37 |
HAS |
H |
HAS |
N |
N |
N |
0 |
0.794 |
0.211 |
4.921 |
38 |
HAQ1 |
H |
1HAQ |
N |
N |
N |
0 |
1.136 |
0.011 |
-0.481 |
39 |
HAQ2 |
H |
2HAQ |
N |
N |
N |
0 |
-0.236 |
-0.538 |
0.455 |
40 |
HAK |
H |
HAK |
N |
N |
N |
0 |
-0.568 |
-2.788 |
-0.157 |
41 |
HAH |
H |
HAH |
N |
N |
N |
0 |
0.278 |
-5.106 |
-0.312 |
42 |
HAL |
H |
HAL |
N |
N |
N |
0 |
2.676 |
-5.586 |
0.076 |
43 |
HAM |
H |
HAM |
N |
N |
N |
0 |
3.4 |
-1.406 |
0.781 |
44 |
HAP1 |
H |
1HAP |
N |
N |
N |
0 |
4.987 |
-2.198 |
1.893 |
45 |
HAP2 |
H |
2HAP |
N |
N |
N |
0 |
5.284 |
-1.94 |
0.167 |
46 |
HAJ |
H |
HAJ |
N |
N |
N |
0 |
6.545 |
-3.524 |
3.261 |
47 |
HAG |
H |
HAG |
N |
N |
N |
0 |
8.87 |
-4.323 |
3.531 |
48 |
HAE |
H |
HAE |
N |
N |
N |
0 |
10.392 |
-4.41 |
1.573 |
49 |
HAF |
H |
HAF |
N |
N |
N |
0 |
9.582 |
-3.695 |
-0.66 |
50 |
HAI |
H |
HAI |
N |
N |
N |
0 |
7.259 |
-2.895 |
-0.941 |
51 |
HAD |
H |
HAD |
N |
N |
N |
0 |
2.866 |
0.894 |
-0.21 |
BBB : Chemical Bonds
Total Number of Bonds: 53
BBB : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
BBB |
1u1g ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725622284784) |
Bound ligand
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6 |
1 |
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