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L24 : Summary
Code ![](/pdbe/static/images/help.png)
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L24
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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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[[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PYRIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID
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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 H25 N5 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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443.453 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=C(O)C(NC(=O)c1ccc(cc1)CCC3Cc2c(nc(nc2NC3)N)O)CCC(=O)O |
SMILES
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CACTVS |
3.341 |
Nc1nc(O)c2C[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc2n1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CCC2Cc3c(nc(nc3O)N)NC2)C(=O)NC(CCC(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
Nc1nc(O)c2C[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC[C@H]2Cc3c(nc(nc3O)N)NC2)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZUQBAQVRAURMCL-WFASDCNBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (32 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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1999-12-14
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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L24 : Atoms of Molecule
Total Number of Atoms: 57
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N2A |
N |
N2A |
N |
N |
N |
0 |
-1.062 |
0.693 |
10.048 |
2 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-1.447 |
0.281 |
7.781 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-0.593 |
0.57 |
8.751 |
4 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
0.698 |
0.739 |
8.514 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
1.185 |
0.631 |
7.281 |
6 |
O4A |
O |
O4A |
N |
N |
N |
0 |
2.508 |
0.807 |
7.047 |
7 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.317 |
0.334 |
6.236 |
8 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-1.029 |
0.161 |
6.523 |
9 |
N7 |
N |
N7 |
N |
N |
N |
0 |
-1.937 |
-0.14 |
5.52 |
10 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-1.528 |
0.022 |
4.118 |
11 |
C9 |
C |
C9 |
S |
N |
N |
0 |
-0.125 |
-0.577 |
3.962 |
12 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.85 |
0.213 |
4.835 |
13 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.311 |
-0.492 |
2.498 |
14 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-0.665 |
-1.284 |
1.627 |
15 |
C1B |
C |
C1B |
N |
Y |
N |
0 |
-0.234 |
-1.2 |
0.186 |
16 |
C2B |
C |
C2B |
N |
Y |
N |
0 |
0.632 |
-2.147 |
-0.329 |
17 |
C3B |
C |
C3B |
N |
Y |
N |
0 |
1.03 |
-2.076 |
-1.648 |
18 |
C4B |
C |
C4B |
N |
Y |
N |
0 |
0.555 |
-1.046 |
-2.463 |
19 |
C5B |
C |
C5B |
N |
Y |
N |
0 |
-0.318 |
-0.095 |
-1.936 |
20 |
C6B |
C |
C6B |
N |
Y |
N |
0 |
-0.713 |
-0.18 |
-0.617 |
21 |
C7B |
C |
C7B |
N |
N |
N |
0 |
0.978 |
-0.964 |
-3.877 |
22 |
O7B |
O |
O7B |
N |
N |
N |
0 |
1.74 |
-1.794 |
-4.333 |
23 |
N |
N |
N |
N |
N |
N |
0 |
0.518 |
0.03 |
-4.661 |
24 |
CA |
C |
CA |
S |
N |
N |
0 |
0.937 |
0.112 |
-6.063 |
25 |
CB |
C |
CB |
N |
N |
N |
0 |
-0.176 |
0.755 |
-6.891 |
26 |
CG |
C |
CG |
N |
N |
N |
0 |
-1.445 |
-0.093 |
-6.787 |
27 |
CD |
C |
CD |
N |
N |
N |
0 |
-2.542 |
0.539 |
-7.603 |
28 |
OE1 |
O |
OE1 |
N |
N |
N |
0 |
-2.331 |
1.564 |
-8.206 |
29 |
OE2 |
O |
OE2 |
N |
N |
N |
0 |
-3.754 |
-0.035 |
-7.659 |
30 |
C |
C |
C |
N |
N |
N |
0 |
2.186 |
0.948 |
-6.166 |
31 |
O |
O |
O |
N |
N |
N |
0 |
2.989 |
0.729 |
-7.043 |
32 |
OXT |
O |
OXT |
N |
N |
N |
0 |
2.408 |
1.935 |
-5.284 |
33 |
HN21 |
H |
1HN2 |
N |
N |
N |
0 |
-2.006 |
0.575 |
10.235 |
34 |
HN22 |
H |
2HN2 |
N |
N |
N |
0 |
-0.447 |
0.9 |
10.768 |
35 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
2.925 |
-0.061 |
7.135 |
36 |
HN7 |
H |
HN7 |
N |
N |
N |
0 |
-2.829 |
-0.454 |
5.74 |
37 |
H81 |
H |
1H8 |
N |
N |
N |
0 |
-1.507 |
1.081 |
3.861 |
38 |
H82 |
H |
2H8 |
N |
N |
N |
0 |
-2.228 |
-0.501 |
3.466 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.137 |
-1.62 |
4.28 |
40 |
H101 |
H |
1H10 |
N |
N |
N |
0 |
0.985 |
1.209 |
4.413 |
41 |
H102 |
H |
2H10 |
N |
N |
N |
0 |
1.811 |
-0.3 |
4.858 |
42 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
0.318 |
0.55 |
2.181 |
43 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
1.312 |
-0.91 |
2.393 |
44 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
-0.672 |
-2.327 |
1.944 |
45 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
-1.666 |
-0.866 |
1.732 |
46 |
H2B |
H |
H2B |
N |
N |
N |
0 |
0.998 |
-2.942 |
0.301 |
47 |
H3B |
H |
H3B |
N |
N |
N |
0 |
1.707 |
-2.815 |
-2.05 |
48 |
H5B |
H |
H5B |
N |
N |
N |
0 |
-0.689 |
0.703 |
-2.561 |
49 |
H6B |
H |
H6B |
N |
N |
N |
0 |
-1.389 |
0.555 |
-0.208 |
50 |
HN |
H |
HN |
N |
N |
N |
0 |
-0.089 |
0.692 |
-4.298 |
51 |
HA |
H |
HA |
N |
N |
N |
0 |
1.138 |
-0.89 |
-6.441 |
52 |
HB1 |
H |
1HB |
N |
N |
N |
0 |
-0.378 |
1.757 |
-6.513 |
53 |
HB2 |
H |
2HB |
N |
N |
N |
0 |
0.134 |
0.815 |
-7.934 |
54 |
HG1 |
H |
1HG |
N |
N |
N |
0 |
-1.244 |
-1.096 |
-7.164 |
55 |
HG2 |
H |
2HG |
N |
N |
N |
0 |
-1.756 |
-0.154 |
-5.744 |
56 |
HE2 |
H |
HE2 |
N |
N |
N |
0 |
-4.458 |
0.371 |
-8.183 |
57 |
HXT |
H |
HXT |
N |
N |
N |
0 |
3.209 |
2.472 |
-5.35 |
L24 : Chemical Bonds
Total Number of Bonds: 59
L24 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
L24 |
1dia ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724858970545) |
Bound ligand
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1 |
1 |
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