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6J7 : Summary

Code

6J7

One-letter code

X

Molecule name

2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 2.0.4 9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-8-bromanyl-1~{H}-purin-6-one

Formula

C10 H11 Br N5 O7 P

Formal charge

0

Molecular weight

424.101 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N
SMILES CACTVS 3.385 NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c(Br)nc2C(=O)N1
SMILES OpenEye OEToolkits 2.0.4 C1C2C(C(C(O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O
Canonical SMILES CACTVS 3.385 NC1=Nc2n([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O)c(Br)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.4 C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O

IUPAC InChI

InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1

IUPAC InChI key

YUFCOOWNNHGGOD-UMMCILCDSA-N
6J7

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-13

Last modified at

2017-04-14

Status

Released

Obsoleted

Not Assigned



6J7 : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 BR BR BR1 N N N 0 -0.049 2.395 0.065
2 C9 C C1 N Y N 0 1.452 1.245 0.038
3 N4 N N1 N Y N 0 2.678 1.608 0.283
4 C8 C C2 N Y N 0 3.494 0.531 0.175
5 C7 C C3 N N N 0 4.886 0.331 0.328
6 O6 O O1 N N N 0 5.622 1.259 0.621
7 N3 N N2 N N N 0 5.38 -0.913 0.142
8 C6 C C4 N N N 0 4.549 -1.942 -0.185
9 N2 N N3 N N N 0 5.079 -3.194 -0.369
10 N1 N N4 N N N 0 3.254 -1.769 -0.329
11 C5 C C5 N Y N 0 2.693 -0.566 -0.161
12 N N N5 N Y N 0 1.411 -0.092 -0.236
13 C4 C C6 R N N 0 0.215 -0.875 -0.554
14 C2 C C7 R N N 0 -0.615 -1.116 0.732
15 O4 O O2 N N N 0 -0.815 -2.514 0.949
16 O5 O O3 N N N 0 -0.625 -0.14 -1.478
17 C3 C C8 R N N 0 -1.964 -0.485 -1.13
18 C C C9 N N N 0 -3.055 0.436 -1.639
19 O1 O O4 N N N 0 -4.316 -0.147 -1.231
20 C1 C C10 S N N 0 -1.948 -0.42 0.426
21 O3 O O5 N N N 0 -3.108 -1.133 0.868
22 P P P1 N N N 0 -4.544 -0.608 0.309
23 O O O6 N N N 0 -5.002 0.553 1.104
24 O2 O O7 N N N 0 -5.631 -1.793 0.386
25 H10 H H1 N N N 0 6.332 -1.074 0.241
26 H8 H H2 N N N 0 6.033 -3.337 -0.265
27 H9 H H3 N N N 0 4.5 -3.937 -0.602
28 H7 H H4 N N N 0 0.503 -1.83 -0.994
29 H3 H H5 N N N 0 -0.129 -0.659 1.594
30 HO4 H H6 N N N 0 0.004 -3.013 1.076
31 H6 H H7 N N N 0 -2.171 -1.507 -1.447
32 H1 H H8 N N N 0 -2.943 1.426 -1.198
33 H H H9 N N N 0 -3.009 0.505 -2.726
34 H5 H H10 N N N 0 -1.947 0.61 0.782
35 H2 H H11 N N N 0 -6.509 -1.544 0.067



6J7 : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O P O P doub 1.48 N N
2 O2 P O P sing 1.61 N N
3 N2 C6 N C sing 1.37 N N
4 P O3 P O sing 1.63 N N
5 P O1 P O sing 1.62 N N
6 O3 C1 O C sing 1.43 N N
7 C6 N3 C N sing 1.36 N N
8 C6 N1 C N doub 1.31 N N
9 O1 C O C sing 1.45 N N
10 N3 C7 N C sing 1.35 N N
11 C1 C2 C C sing 1.53 N N
12 C1 C3 C C sing 1.56 N N
13 N1 C5 N C sing 1.34 N N
14 C C3 C C sing 1.52 N N
15 C2 O4 C O sing 1.43 N N
16 C2 C4 C C sing 1.55 N N
17 C3 O5 C O sing 1.43 N N
18 C7 O6 C O doub 1.22 N N
19 C7 C8 C C sing 1.41 N N
20 C5 C8 C C doub 1.4 N Y
21 C5 N C N sing 1.37 N Y
22 O5 C4 O C sing 1.45 N N
23 C8 N4 C N sing 1.36 N Y
24 C4 N C N sing 1.46 N N
25 N C9 N C sing 1.37 N Y
26 N4 C9 N C doub 1.3 N Y
27 C9 BR C BR sing 1.89 N N
28 N3 H10 N H sing 0.97 N N
29 N2 H8 N H sing 0.97 N N
30 N2 H9 N H sing 0.97 N N
31 C4 H7 C H sing 1.09 N N
32 C2 H3 C H sing 1.09 N N
33 O4 HO4 O H sing 0.97 N N
34 C3 H6 C H sing 1.09 N N
35 C H1 C H sing 1.09 N N
36 C H C H sing 1.09 N N
37 C1 H5 C H sing 1.09 N N
38 O2 H2 O H sing 0.97 N N



6J7 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
6J7 5jax Open in New Window Bound ligand 1 1
6J7 5jix Open in New Window Bound ligand 1 1