Chemical Components in the PDB

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ZID : Summary

Code

ZID

One-letter code

X

Molecule name

ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(3-aminocarbonyl-4-pyridin-4-ylcarbonyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate

Formula

C27 H30 N8 O15 P2

Formal charge

0

Molecular weight

768.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.5 c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
Canonical SMILES CACTVS 3.385 NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.5 c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O

IUPAC InChI

InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1

IUPAC InChI key

SURAWYIAXPVHGO-XDBKRARRSA-N
ZID

wwPDB Information

Atom count

82 (52 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

2012-01-05

Status

Released

Obsoleted

Not Assigned



ZID : Atoms of Molecule

Total Number of Atoms: 82
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 2.398 0.575 -2.273
2 O1A O AO1 N N N 0 3.089 -0.077 -3.408
3 O2A O AO2 N N N 0 1.546 1.83 -2.812
4 O4B O AO4* N N N 0 6.059 1.034 0.138
5 O5B O AO5* N N N 0 3.488 1.086 -1.203
6 C5B C AC5* N N N 0 4.571 1.952 -1.549
7 C4B C AC4* R N N 0 5.412 2.239 -0.303
8 C3B C AC3* S N N 0 6.519 3.256 -0.641
9 O3B O AO3* N N N 0 6.38 4.431 0.16
10 C2B C AC2* R N N 0 7.833 2.516 -0.295
11 O2B O AO2* N N N 0 8.759 3.394 0.349
12 C1B C AC1* R N N 0 7.34 1.418 0.682
13 N9A N AN9 N Y N 0 8.262 0.279 0.687
14 C8A C AC8 N Y N 0 8.191 -0.819 -0.118
15 N7A N AN7 N Y N 0 9.169 -1.633 0.154
16 C5A C AC5 N Y N 0 9.927 -1.111 1.148
17 C6A C AC6 N Y N 0 11.08 -1.528 1.835
18 N6A N AN6 N N N 0 11.688 -2.733 1.531
19 N1A N AN1 N Y N 0 11.571 -0.739 2.784
20 C2A C AC2 N Y N 0 10.998 0.413 3.082
21 N3A N AN3 N Y N 0 9.918 0.844 2.465
22 C4A C AC4 N Y N 0 9.358 0.125 1.497
23 O3 O O3 N N N 0 1.409 -0.481 -1.567
24 PN P NP N N N 0 0.418 -1.625 -2.118
25 O1N O NO1 N N N 0 -0.306 -1.114 -3.384
26 O2N O NO2 N N N -1 1.234 -2.89 -2.466
27 O5D O NO5* N N N 0 -0.67 -1.983 -0.986
28 C5D C NC5* N N N 0 -1.753 -2.888 -1.206
29 C4D C NC4* R N N 0 -2.591 -3.0 0.069
30 O4D O NO4* N N N 0 -3.238 -1.745 0.341
31 C3D C NC3* S N N 0 -3.699 -4.054 -0.123
32 O3D O NO3* N N N 0 -3.559 -5.107 0.834
33 C2D C NC2* R N N 0 -5.013 -3.273 0.121
34 O2D O NO2* N N N 0 -5.937 -4.053 0.882
35 C1D C NC1* R N N 0 -4.518 -2.051 0.936
36 N1N N NN1 N Y N 1 -5.439 -0.922 0.785
37 C2N C NC2 N Y N 0 -6.254 -0.628 1.778
38 C3N C NC3 N Y N 0 -7.145 0.438 1.675
39 C7N C NC7 N N N 0 -8.058 0.767 2.791
40 O7N O NO7 N N N 0 -8.757 1.759 2.732
41 N7N N NN7 N N N 0 -8.115 -0.035 3.873
42 C4N C NC4 N Y N 0 -7.161 1.198 0.486
43 C5N C NC5 N Y N 0 -6.276 0.84 -0.533
44 C6N C NC6 N Y N 0 -5.423 -0.232 -0.338
45 C7Z C ZC7 N N N 0 -8.089 2.34 0.324
46 O7Z O ZO7 N N N 0 -7.675 3.478 0.423
47 N1Z N ZN1 N Y N 0 -12.17 1.645 -0.487
48 C2Z C ZC2 N Y N 0 -11.726 2.886 -0.462
49 C3Z C ZC3 N Y N 0 -10.398 3.16 -0.201
50 C4Z C ZC4 N Y N 0 -9.521 2.096 0.04
51 C5Z C ZC5 N Y N 0 -10.035 0.795 0.003
52 C6Z C ZC6 N Y N 0 -11.378 0.614 -0.266
53 HOA2 H 2HOA N N N 0 1.066 2.306 -2.121
54 H51A H AH51 N N N 0 5.193 1.472 -2.304
55 H52A H AH52 N N N 0 4.176 2.888 -1.944
56 H4B H AH4* N N N 0 4.776 2.63 0.491
57 H3B H AH3* N N N 0 6.491 3.513 -1.7
58 HO3A H AHO3 N N N 0 7.051 5.106 -0.011
59 H2B H AH2* N N N 0 8.277 2.073 -1.187
60 HO2A H AHO2 N N N 0 9.027 4.148 -0.192
61 H1B H AH1* N N N 0 7.224 1.823 1.687
62 H8A H AH8 N N N 0 7.434 -0.988 -0.87
63 H61A H AH61 N N N 0 11.32 -3.3 0.835
64 H62A H AH62 N N N 0 12.483 -3.01 2.012
65 H2A H AH2 N N N 0 11.43 1.023 3.86
66 H51N H NH51 N N N 0 -2.377 -2.517 -2.019
67 H52N H NH52 N N N 0 -1.359 -3.87 -1.469
68 H4D H NH4* N N N 0 -1.954 -3.278 0.909
69 H3D H NH3* N N N 0 -3.673 -4.455 -1.136
70 HO3N H NHO3 N N N 0 -4.23 -5.799 0.758
71 H2D H NH2* N N N 0 -5.458 -2.957 -0.823
72 HO2N H NHO2 N N N 0 -6.206 -4.875 0.451
73 H1D H NH1* N N N 0 -4.399 -2.313 1.987
74 H2N H NH2 N N N 0 -6.23 -1.219 2.681
75 H71N H NH71 N N N 0 -7.557 -0.827 3.92
76 H72N H NH72 N N N 0 -8.714 0.181 4.606
77 H5N H NH5 N N N 0 -6.256 1.395 -1.459
78 H6N H NH6 N N N 0 -4.733 -0.51 -1.122
79 H2Z H ZH2 N N N 0 -12.411 3.7 -0.649
80 H3Z H ZH3 N N N 0 -10.042 4.179 -0.183
81 H5Z H ZH5 N N N 0 -9.393 -0.054 0.183
82 H6Z H ZH6 N N N 0 -11.785 -0.386 -0.296



ZID : Chemical Bonds

Total Number of Bonds: 87
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 PA O1A P O doub 1.48 N N
2 PA O2A P O sing 1.61 N N
3 PA O5B P O sing 1.61 N N
4 PA O3 P O sing 1.61 N N
5 O2A HOA2 O H sing 0.97 N N
6 O5B C5B O C sing 1.43 N N
7 C5B C4B C C sing 1.53 N N
8 C5B H51A C H sing 1.09 N N
9 C5B H52A C H sing 1.09 N N
10 C4B O4B C O sing 1.44 N N
11 C4B C3B C C sing 1.54 N N
12 C4B H4B C H sing 1.09 N N
13 O4B C1B O C sing 1.44 N N
14 C3B O3B C O sing 1.43 N N
15 C3B C2B C C sing 1.55 N N
16 C3B H3B C H sing 1.09 N N
17 O3B HO3A O H sing 0.97 N N
18 C2B O2B C O sing 1.43 N N
19 C2B C1B C C sing 1.55 N N
20 C2B H2B C H sing 1.09 N N
21 O2B HO2A O H sing 0.97 N N
22 C1B N9A C N sing 1.47 N N
23 C1B H1B C H sing 1.09 N N
24 N9A C8A N C sing 1.36 N Y
25 N9A C4A N C sing 1.37 N Y
26 C8A N7A C N doub 1.3 N Y
27 C8A H8A C H sing 1.08 N N
28 N7A C5A N C sing 1.35 N Y
29 C5A C6A C C sing 1.41 N Y
30 C5A C4A C C doub 1.4 N Y
31 C6A N6A C N sing 1.38 N N
32 C6A N1A C N doub 1.33 N Y
33 N6A H61A N H sing 0.97 N N
34 N6A H62A N H sing 0.97 N N
35 N1A C2A N C sing 1.32 N Y
36 C2A N3A C N doub 1.32 N Y
37 C2A H2A C H sing 1.08 N N
38 N3A C4A N C sing 1.33 N Y
39 O3 PN O P sing 1.61 N N
40 PN O1N P O doub 1.55 N N
41 PN O2N P O sing 1.55 N N
42 PN O5D P O sing 1.61 N N
43 O5D C5D O C sing 1.43 N N
44 C5D C4D C C sing 1.53 N N
45 C5D H51N C H sing 1.09 N N
46 C5D H52N C H sing 1.09 N N
47 C4D O4D C O sing 1.44 N N
48 C4D C3D C C sing 1.54 N N
49 C4D H4D C H sing 1.09 N N
50 O4D C1D O C sing 1.44 N N
51 C3D O3D C O sing 1.43 N N
52 C3D C2D C C sing 1.55 N N
53 C3D H3D C H sing 1.09 N N
54 O3D HO3N O H sing 0.97 N N
55 C2D O2D C O sing 1.43 N N
56 C2D C1D C C sing 1.55 N N
57 C2D H2D C H sing 1.09 N N
58 O2D HO2N O H sing 0.97 N N
59 C1D N1N C N sing 1.46 N N
60 C1D H1D C H sing 1.09 N N
61 N1N C2N N C sing 1.32 N Y
62 N1N C6N N C doub 1.32 N Y
63 C2N C3N C C doub 1.39 N Y
64 C2N H2N C H sing 1.08 N N
65 C3N C7N C C sing 1.48 N N
66 C3N C4N C C sing 1.41 N Y
67 C7N O7N C O doub 1.21 N N
68 C7N N7N C N sing 1.35 N N
69 N7N H71N N H sing 0.97 N N
70 N7N H72N N H sing 0.97 N N
71 C4N C5N C C doub 1.4 N Y
72 C4N C7Z C C sing 1.48 N N
73 C5N C6N C C sing 1.38 N Y
74 C5N H5N C H sing 1.08 N N
75 C6N H6N C H sing 1.08 N N
76 C7Z O7Z C O doub 1.22 N N
77 C7Z C4Z C C sing 1.48 N N
78 N1Z C2Z N C doub 1.32 N Y
79 N1Z C6Z N C sing 1.32 N Y
80 C2Z C3Z C C sing 1.38 N Y
81 C2Z H2Z C H sing 1.08 N N
82 C3Z C4Z C C doub 1.4 N Y
83 C3Z H3Z C H sing 1.08 N N
84 C4Z C5Z C C sing 1.4 N Y
85 C5Z C6Z C C doub 1.38 N Y
86 C5Z H5Z C H sing 1.08 N N
87 C6Z H6Z C H sing 1.08 N N



ZID : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
ZID 1zid Open in New Window Bound ligand 1 1
ZID 2idz Open in New Window Bound ligand 1 1
ZID 2ie0 Open in New Window Bound ligand 1 1
ZID 2ieb Open in New Window Bound ligand 1 1
ZID 2nq8 Open in New Window Bound ligand 2 1
ZID 2nv6 Open in New Window Bound ligand 1 1
ZID 4tro Open in New Window Bound ligand 1 1