|
NAI : Summary
Code
|
NAI
|
One-letter code
|
X
|
Molecule name
|
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
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Systematic names
|
|
Formula
|
C21 H29 N7 O14 P2
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Formal charge
|
0
|
Molecular weight
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665.441 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.341 |
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N |
Canonical SMILES
|
CACTVS |
3.341 |
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N |
|
IUPAC InChI | InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
IUPAC InChI key | BOPGDPNILDQYTO-NNYOXOHSSA-N |
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wwPDB Information |
Atom count
|
73 (44 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
|
Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
1999-12-13
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Last modified at
|
2024-09-27
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Status
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Released
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Obsoleted
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Not Assigned
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|
|
NAI : Atoms of Molecule
Total Number of Atoms: 73
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
PA |
P |
AP |
S |
N |
N |
0 |
-0.83 |
0.715 |
0.782 |
2 |
O1A |
O |
AO1 |
N |
N |
N |
0 |
-1.22 |
-0.283 |
1.803 |
3 |
O2A |
O |
AO2 |
N |
N |
N |
0 |
-0.185 |
2.0 |
1.506 |
4 |
O5B |
O |
AO5* |
N |
N |
N |
0 |
-2.131 |
1.165 |
-0.053 |
5 |
C5B |
C |
AC5* |
N |
N |
N |
0 |
-3.094 |
1.623 |
0.898 |
6 |
C4B |
C |
AC4* |
R |
N |
N |
0 |
-4.362 |
2.068 |
0.167 |
7 |
O4B |
O |
AO4* |
N |
N |
N |
0 |
-4.998 |
0.933 |
-0.444 |
8 |
C3B |
C |
AC3* |
S |
N |
N |
0 |
-5.361 |
2.672 |
1.172 |
9 |
O3B |
O |
AO3* |
N |
N |
N |
0 |
-5.655 |
4.031 |
0.839 |
10 |
C2B |
C |
AC2* |
R |
N |
N |
0 |
-6.628 |
1.79 |
1.019 |
11 |
O2B |
O |
AO2* |
N |
N |
N |
0 |
-7.812 |
2.589 |
1.052 |
12 |
C1B |
C |
AC1* |
R |
N |
N |
0 |
-6.422 |
1.166 |
-0.385 |
13 |
N9A |
N |
AN9 |
N |
Y |
N |
0 |
-7.156 |
-0.096 |
-0.505 |
14 |
C8A |
C |
AC8 |
N |
Y |
N |
0 |
-6.678 |
-1.339 |
-0.209 |
15 |
N7A |
N |
AN7 |
N |
Y |
N |
0 |
-7.598 |
-2.233 |
-0.432 |
16 |
C5A |
C |
AC5 |
N |
Y |
N |
0 |
-8.72 |
-1.623 |
-0.883 |
17 |
C6A |
C |
AC6 |
N |
Y |
N |
0 |
-9.995 |
-2.064 |
-1.275 |
18 |
N6A |
N |
AN6 |
N |
N |
N |
0 |
-10.319 |
-3.409 |
-1.244 |
19 |
N1A |
N |
AN1 |
N |
Y |
N |
0 |
-10.883 |
-1.16 |
-1.676 |
20 |
C2A |
C |
AC2 |
N |
Y |
N |
0 |
-10.583 |
0.125 |
-1.708 |
21 |
N3A |
N |
AN3 |
N |
Y |
N |
0 |
-9.402 |
0.585 |
-1.35 |
22 |
C4A |
C |
AC4 |
N |
Y |
N |
0 |
-8.452 |
-0.244 |
-0.93 |
23 |
O3 |
O |
O3 |
N |
N |
N |
0 |
0.251 |
0.064 |
-0.219 |
24 |
PN |
P |
NP |
S |
N |
N |
0 |
1.247 |
-0.822 |
0.684 |
25 |
O1N |
O |
NO1 |
N |
N |
N |
0 |
0.555 |
-2.238 |
1.014 |
26 |
O2N |
O |
NO2 |
N |
N |
N |
0 |
1.535 |
-0.107 |
1.948 |
27 |
O5D |
O |
NO5* |
N |
N |
N |
0 |
2.621 |
-1.07 |
-0.117 |
28 |
C5D |
C |
NC5* |
N |
N |
N |
0 |
3.501 |
-1.756 |
0.775 |
29 |
C4D |
C |
NC4* |
R |
N |
N |
0 |
4.833 |
-2.024 |
0.072 |
30 |
O4D |
O |
NO4* |
N |
N |
N |
0 |
5.518 |
-0.781 |
-0.198 |
31 |
C3D |
C |
NC3* |
S |
N |
N |
0 |
5.787 |
-2.807 |
1.001 |
32 |
O3D |
O |
NO3* |
N |
N |
N |
0 |
5.754 |
-4.201 |
0.692 |
33 |
C2D |
C |
NC2* |
R |
N |
N |
0 |
7.183 |
-2.215 |
0.692 |
34 |
O2D |
O |
NO2* |
N |
N |
N |
0 |
8.055 |
-3.228 |
0.185 |
35 |
C1D |
C |
NC1* |
R |
N |
N |
0 |
6.904 |
-1.143 |
-0.385 |
36 |
N1N |
N |
NN1 |
N |
N |
N |
0 |
7.768 |
0.022 |
-0.18 |
37 |
C2N |
C |
NC2 |
N |
N |
N |
0 |
8.689 |
0.365 |
-1.129 |
38 |
C3N |
C |
NC3 |
N |
N |
N |
0 |
9.234 |
1.595 |
-1.138 |
39 |
C7N |
C |
NC7 |
N |
N |
N |
0 |
10.192 |
1.922 |
-2.126 |
40 |
O7N |
O |
NO7 |
N |
N |
N |
0 |
10.515 |
1.093 |
-2.958 |
41 |
N7N |
N |
NN7 |
N |
N |
N |
0 |
10.747 |
3.15 |
-2.147 |
42 |
C4N |
C |
NC4 |
N |
N |
N |
0 |
8.85 |
2.627 |
-0.116 |
43 |
C5N |
C |
NC5 |
N |
N |
N |
0 |
8.142 |
1.995 |
1.046 |
44 |
C6N |
C |
NC6 |
N |
N |
N |
0 |
7.65 |
0.778 |
0.979 |
45 |
HOA2 |
H |
2HOA |
N |
N |
N |
0 |
0.055 |
2.624 |
0.807 |
46 |
H51A |
H |
AH51 |
N |
N |
N |
0 |
-3.337 |
0.814 |
1.587 |
47 |
H52A |
H |
AH52 |
N |
N |
N |
0 |
-2.682 |
2.464 |
1.457 |
48 |
H4B |
H |
AH4* |
N |
N |
N |
0 |
-4.11 |
2.806 |
-0.595 |
49 |
H3B |
H |
AH3* |
N |
N |
N |
0 |
-4.97 |
2.605 |
2.186 |
50 |
HO3A |
H |
AHO3 |
N |
N |
N |
0 |
-6.329 |
4.332 |
1.465 |
51 |
H2B |
H |
AH2* |
N |
N |
N |
0 |
-6.66 |
1.017 |
1.787 |
52 |
HO2A |
H |
AHO2 |
N |
N |
N |
0 |
-7.883 |
2.946 |
1.948 |
53 |
H1B |
H |
AH1* |
N |
N |
N |
0 |
-6.729 |
1.863 |
-1.164 |
54 |
H8A |
H |
AH8 |
N |
N |
N |
0 |
-5.684 |
-1.55 |
0.155 |
55 |
H61A |
H |
AH61 |
N |
N |
N |
0 |
-9.663 |
-4.06 |
-0.949 |
56 |
H62A |
H |
AH62 |
N |
N |
N |
0 |
-11.203 |
-3.702 |
-1.517 |
57 |
H2A |
H |
AH2 |
N |
N |
N |
0 |
-11.334 |
0.826 |
-2.041 |
58 |
HO1N |
H |
1NHO |
N |
N |
N |
0 |
0.384 |
-2.67 |
0.166 |
59 |
H51N |
H |
NH51 |
N |
N |
N |
0 |
3.051 |
-2.703 |
1.074 |
60 |
H52N |
H |
NH52 |
N |
N |
N |
0 |
3.674 |
-1.141 |
1.659 |
61 |
H4D |
H |
NH4* |
N |
N |
N |
0 |
4.668 |
-2.575 |
-0.854 |
62 |
H3D |
H |
NH3* |
N |
N |
N |
0 |
5.524 |
-2.641 |
2.045 |
63 |
HO3N |
H |
NHO3 |
N |
N |
N |
0 |
6.366 |
-4.637 |
1.301 |
64 |
H2D |
H |
NH2* |
N |
N |
N |
0 |
7.609 |
-1.757 |
1.584 |
65 |
HO2N |
H |
NHO2 |
N |
N |
N |
0 |
8.141 |
-3.896 |
0.879 |
66 |
H1D |
H |
NH1* |
N |
N |
N |
0 |
7.057 |
-1.557 |
-1.381 |
67 |
H2N |
H |
NH2 |
N |
N |
N |
0 |
8.98 |
-0.356 |
-1.879 |
68 |
H71N |
H |
NH71 |
N |
N |
N |
0 |
11.404 |
3.374 |
-2.825 |
69 |
H72N |
H |
NH72 |
N |
N |
N |
0 |
10.486 |
3.811 |
-1.487 |
70 |
H4N |
H |
NH4 |
N |
N |
N |
0 |
8.19 |
3.356 |
-0.584 |
71 |
H42N |
H |
2NH4 |
N |
N |
N |
0 |
9.746 |
3.134 |
0.244 |
72 |
H5N |
H |
NH5 |
N |
N |
N |
0 |
8.037 |
2.554 |
1.964 |
73 |
H6N |
H |
NH6 |
N |
N |
N |
0 |
7.146 |
0.359 |
1.838 |
NAI : Chemical Bonds
Total Number of Bonds: 77
NAI : Used in PDB Entries
Total Number of PDB Entries: 429
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