Chemical Components in the PDB

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U61 : Summary

Code

U61

One-letter code

X

Molecule name

2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol
OpenEye OEToolkits 2.0.7 (2~{S},3~{R},4~{R},5~{R},6~{R})-2-[[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl]-6-(hydroxymethyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,5-diol

Formula

C23 H23 F N6 O4

Formal charge

0

Molecular weight

466.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO)O)n4cc(nn4)c5ccccc5
SMILES CACTVS 3.385 OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cn(nn2)C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O

IUPAC InChI

InChI=1S/C23H23FN6O4/c24-16-8-6-15(7-9-16)17-10-29(27-25-17)12-19-22(32)21(23(33)20(13-31)34-19)30-11-18(26-28-30)14-4-2-1-3-5-14/h1-11,19-23,31-33H,12-13H2/t19-,20+,21+,22-,23-/m0/s1

IUPAC InChI key

SRBNPRKOXDJHBB-NQQQLTFYSA-N
U61

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-23

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned



U61 : 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 CAF C C1 N Y N 0 7.092 0.596 0.214
2 CAG C C2 N Y N 0 8.339 0.024 0.063
3 CAH C C3 N Y N 0 8.521 -1.019 -0.83
4 FAI F F1 N N N 0 9.743 -1.577 -0.975
5 CAJ C C4 N Y N 0 7.453 -1.493 -1.574
6 CAK C C5 N Y N 0 6.203 -0.927 -1.43
7 CAE C C6 N Y N 0 6.016 0.123 -0.533
8 CAD C C7 N Y N 0 4.672 0.731 -0.37
9 CAL C C8 N Y N 0 3.527 0.379 -1.025
10 NAC N N1 N Y N 0 4.335 1.735 0.459
11 NAB N N2 N Y N 0 3.081 1.985 0.319
12 NAA N N3 N Y N 0 2.56 1.2 -0.556
13 CBH C C9 N N N 0 1.156 1.195 -0.975
14 CAX C C10 S N N 0 0.259 1.031 0.254
15 CBC C C11 R N N 0 -1.208 1.15 -0.166
16 OBD O O1 N N N 0 -1.447 2.454 -0.7
17 OAY O O2 N N N 0 0.482 -0.253 0.84
18 CAZ C C12 R N N 0 -0.291 -0.501 2.015
19 CBF C C13 N N N 0 0.05 -1.886 2.568
20 OBG O O3 N N N 0 1.412 -1.904 3.001
21 CBA C C14 R N N 0 -1.78 -0.443 1.666
22 OBE O O4 N N N 0 -2.09 -1.47 0.722
23 CBB C C15 R N N 0 -2.102 0.926 1.058
24 NAM N N4 N Y N 0 -3.509 0.964 0.651
25 CAW C C16 N Y N 0 -4.217 -0.078 0.161
26 NAN N N5 N Y N 0 -4.279 1.992 0.706
27 NAO N N6 N Y N 0 -5.455 1.696 0.277
28 CAR C C19 N Y N 0 -7.851 0.276 -0.822
29 CAP C C17 N Y N 0 -5.472 0.4 -0.081
30 CAQ C C18 N Y N 0 -6.625 -0.357 -0.631
31 CAS C C20 N Y N 0 -8.919 -0.433 -1.333
32 CAT C C21 N Y N 0 -8.773 -1.77 -1.656
33 CAU C C22 N Y N 0 -7.558 -2.404 -1.468
34 CAV C C23 N Y N 0 -6.482 -1.703 -0.962
35 H1 H H1 N N N 0 6.95 1.407 0.913
36 H2 H H2 N N N 0 9.174 0.39 0.642
37 H3 H H3 N N N 0 7.599 -2.307 -2.27
38 H4 H H4 N N N 0 5.371 -1.297 -2.01
39 H5 H H5 N N N 0 3.417 -0.397 -1.768
40 H6 H H6 N N N 0 0.922 2.135 -1.473
41 H7 H H7 N N N 0 0.985 0.367 -1.662
42 H8 H H8 N N N 0 0.493 1.808 0.981
43 H9 H H9 N N N 0 -1.433 0.399 -0.924
44 H10 H H10 N N N 0 -0.911 2.665 -1.477
45 H11 H H11 N N N 0 -0.064 0.256 2.766
46 H12 H H12 N N N 0 -0.602 -2.112 3.412
47 H13 H H13 N N N 0 -0.093 -2.634 1.788
48 H14 H H14 N N N 0 1.698 -2.754 3.364
49 H15 H H15 N N N 0 -2.372 -0.589 2.57
50 H16 H H16 N N N 0 -1.906 -2.365 1.039
51 H17 H H17 N N N 0 -1.914 1.707 1.795
52 H18 H H18 N N N 0 -3.862 -1.084 -0.006
53 H19 H H19 N N N 0 -7.965 1.32 -0.57
54 H20 H H20 N N N 0 -9.87 0.057 -1.482
55 H21 H H21 N N N 0 -9.612 -2.322 -2.055
56 H22 H H22 N N N 0 -7.45 -3.449 -1.721
57 H23 H H23 N N N 0 -5.533 -2.198 -0.82



U61 : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAG CAF C C doub 1.38 N Y
2 CAG CAH C C sing 1.39 N Y
3 FAI CAH F C sing 1.35 N N
4 CAF CAE C C sing 1.39 N Y
5 CAH CAJ C C doub 1.39 N Y
6 NAC NAB N N doub 1.29 N Y
7 NAC CAD N C sing 1.34 N Y
8 CAE CAD C C sing 1.48 N N
9 CAE CAK C C doub 1.39 N Y
10 NAB NAA N N sing 1.29 N Y
11 CAD CAL C C doub 1.37 N Y
12 CAJ CAK C C sing 1.38 N Y
13 NAA CAL N C sing 1.35 N Y
14 NAA CBH N C sing 1.47 N N
15 OBD CBC O C sing 1.43 N N
16 CAX CBH C C sing 1.53 N N
17 CAX CBC C C sing 1.53 N N
18 CAX OAY C O sing 1.43 N N
19 NAN NAO N N doub 1.29 N Y
20 NAN NAM N N sing 1.29 N Y
21 CBB CBC C C sing 1.53 N N
22 CBB NAM C N sing 1.47 N N
23 CBB CBA C C sing 1.53 N N
24 NAO CAP N C sing 1.34 N Y
25 CAZ OAY C O sing 1.43 N N
26 CAZ CBA C C sing 1.53 N N
27 CAZ CBF C C sing 1.53 N N
28 NAM CAW N C sing 1.35 N Y
29 OBG CBF O C sing 1.43 N N
30 CBA OBE C O sing 1.43 N N
31 CAP CAW C C doub 1.36 N Y
32 CAP CAQ C C sing 1.48 N N
33 CAV CAQ C C doub 1.39 N Y
34 CAV CAU C C sing 1.38 N Y
35 CAQ CAR C C sing 1.39 N Y
36 CAU CAT C C doub 1.38 N Y
37 CAR CAS C C doub 1.38 N Y
38 CAT CAS C C sing 1.38 N Y
39 CAF H1 C H sing 1.08 N N
40 CAG H2 C H sing 1.08 N N
41 CAJ H3 C H sing 1.08 N N
42 CAK H4 C H sing 1.08 N N
43 CAL H5 C H sing 1.08 N N
44 CBH H6 C H sing 1.09 N N
45 CBH H7 C H sing 1.09 N N
46 CAX H8 C H sing 1.09 N N
47 CBC H9 C H sing 1.09 N N
48 OBD H10 O H sing 0.97 N N
49 CAZ H11 C H sing 1.09 N N
50 CBF H12 C H sing 1.09 N N
51 CBF H13 C H sing 1.09 N N
52 OBG H14 O H sing 0.97 N N
53 CBA H15 C H sing 1.09 N N
54 OBE H16 O H sing 0.97 N N
55 CBB H17 C H sing 1.09 N N
56 CAW H18 C H sing 1.08 N N
57 CAR H19 C H sing 1.08 N N
58 CAS H20 C H sing 1.08 N N
59 CAT H21 C H sing 1.08 N N
60 CAU H22 C H sing 1.08 N N
61 CAV H23 C H sing 1.08 N N



U61 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
U61 6wab Open in New Window Bound ligand 2 1