Chemical Components in the PDB

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8OR : Summary

Code

8OR

One-letter code

X

Molecule name

2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[(1~{S},2~{S})-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6~{H}-pyrido[4,3-d]pyrimidin-5-one

Formula

C20 H24 N6 O3 S

Formal charge

0

Molecular weight

428.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)cc1
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)NC4CCCCC4N)C=CNC3=O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)nc4C=CNC(=O)c24)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)N[C@H]4CCCC[C@@H]4N)C=CNC3=O

IUPAC InChI

InChI=1S/C20H24N6O3S/c1-30(28,29)13-8-6-12(7-9-13)23-18-17-16(10-11-22-19(17)27)25-20(26-18)24-15-5-3-2-4-14(15)21/h6-11,14-15H,2-5,21H2,1H3,(H,22,27)(H2,23,24,25,26)/t14-,15-/m0/s1

IUPAC InChI key

DVWCWBAFIKQUNR-GJZGRUSLSA-N
8OR

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



8OR : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -2.776 1.992 0.119
2 C5 C C2 N Y N 0 -1.491 2.583 0.062
3 C6 C C3 N Y N 0 -0.368 1.742 -0.03
4 N1 N N1 N Y N 0 -0.568 0.428 -0.06
5 N3 N N2 N Y N 0 -2.88 0.666 0.078
6 CAA C C4 N N N 0 5.348 -2.467 -1.378
7 SBD S S1 N N N 0 5.604 -1.347 0.026
8 OAD O O1 N N N 0 5.475 -2.05 1.254
9 OAE O O2 N N N 0 6.712 -0.49 -0.215
10 CAV C C5 N Y N 0 4.208 -0.273 -0.008
11 CAI C C6 N Y N 0 3.062 -0.608 0.69
12 CAG C C7 N Y N 0 1.966 0.232 0.666
13 CAH C C8 N Y N 0 4.262 0.907 -0.728
14 CAF C C9 N Y N 0 3.17 1.751 -0.757
15 CAU C C10 N Y N 0 2.015 1.414 -0.062
16 NAR N N3 N N N 0 0.907 2.266 -0.089
17 CAY C C11 N N N 0 -1.389 4.037 0.101
18 OAC O O3 N N N 0 -0.3 4.581 0.054
19 NAT N N4 N N N 0 -2.516 4.773 0.19
20 CAO C C12 N N N 0 -3.753 4.204 0.245
21 CAJ C C13 N N N 0 -3.938 2.872 0.215
22 C2 C C14 N Y N 0 -1.791 -0.085 -0.004
23 NAS N N5 N N N 0 -1.936 -1.458 -0.045
24 CBC C C15 S N N 0 -3.272 -2.055 0.002
25 CAN C C16 N N N 0 -3.862 -2.098 -1.41
26 CAL C C17 N N N 0 -5.258 -2.722 -1.36
27 CAK C C18 N N N 0 -5.161 -4.144 -0.805
28 CAM C C19 N N N 0 -4.572 -4.102 0.606
29 CBB C C20 S N N 0 -3.176 -3.478 0.557
30 NAB N N6 N N N 0 -2.61 -3.437 1.912
31 H1 H H1 N N N 0 5.302 -1.888 -2.301
32 H2 H H2 N N N 0 6.174 -3.175 -1.434
33 H3 H H3 N N N 0 4.412 -3.01 -1.244
34 H4 H H4 N N N 0 3.024 -1.528 1.255
35 H5 H H5 N N N 0 1.071 -0.031 1.211
36 H6 H H6 N N N 0 5.16 1.168 -1.268
37 H7 H H7 N N N 0 3.213 2.672 -1.319
38 H8 H H8 N N N 0 1.035 3.226 -0.15
39 H9 H H9 N N N 0 -2.444 5.74 0.216
40 H10 H H10 N N N 0 -4.618 4.847 0.317
41 H11 H H11 N N N 0 -4.934 2.458 0.26
42 H12 H H12 N N N 0 -1.152 -2.026 -0.105
43 H13 H H13 N N N 0 -3.915 -1.456 0.646
44 H14 H H14 N N N 0 -3.931 -1.085 -1.806
45 H15 H H15 N N N 0 -3.218 -2.697 -2.054
46 H16 H H16 N N N 0 -5.901 -2.123 -0.716
47 H17 H H17 N N N 0 -5.678 -2.753 -2.366
48 H18 H H18 N N N 0 -6.156 -4.589 -0.77
49 H19 H H19 N N N 0 -4.518 -4.744 -1.449
50 H20 H H20 N N N 0 -5.215 -3.503 1.251
51 H21 H H21 N N N 0 -4.503 -5.115 1.002
52 H22 H H22 N N N 0 -2.532 -4.077 -0.087
53 H23 H H23 N N N 0 -2.536 -4.365 2.301
54 H24 H H24 N N N 0 -1.715 -2.97 1.916



8OR : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAL CAN C C sing 1.53 N N
2 CAL CAK C C sing 1.53 N N
3 CAN CBC C C sing 1.53 N N
4 CBC NAS C N sing 1.46 N N
5 CBC CBB C C sing 1.53 N N
6 NAS C2 N C sing 1.38 N N
7 CAK CAM C C sing 1.53 N N
8 C2 N3 C N doub 1.33 N Y
9 C2 N1 C N sing 1.33 N Y
10 CAM CBB C C sing 1.53 N N
11 N3 C4 N C sing 1.33 N Y
12 CBB NAB C N sing 1.47 N N
13 N1 C6 N C doub 1.33 N Y
14 CAA SBD C S sing 1.81 N N
15 C4 CAJ C C sing 1.46 N N
16 C4 C5 C C doub 1.42 N Y
17 CAJ CAO C C doub 1.35 N N
18 CAH CAF C C doub 1.38 N Y
19 CAH CAV C C sing 1.38 N Y
20 CAF CAU C C sing 1.39 N Y
21 C6 C5 C C sing 1.41 N Y
22 C6 NAR C N sing 1.38 N N
23 C5 CAY C C sing 1.46 N N
24 OAE SBD O S doub 1.42 N N
25 CAO NAT C N sing 1.36 N N
26 SBD CAV S C sing 1.76 N N
27 SBD OAD S O doub 1.42 N N
28 CAU NAR C N sing 1.4 N N
29 CAU CAG C C doub 1.39 N Y
30 CAV CAI C C doub 1.38 N Y
31 CAY NAT C N sing 1.35 N N
32 CAY OAC C O doub 1.22 N N
33 CAI CAG C C sing 1.38 N Y
34 CAA H1 C H sing 1.09 N N
35 CAA H2 C H sing 1.09 N N
36 CAA H3 C H sing 1.09 N N
37 CAI H4 C H sing 1.08 N N
38 CAG H5 C H sing 1.08 N N
39 CAH H6 C H sing 1.08 N N
40 CAF H7 C H sing 1.08 N N
41 NAR H8 N H sing 0.97 N N
42 NAT H9 N H sing 0.97 N N
43 CAO H10 C H sing 1.08 N N
44 CAJ H11 C H sing 1.08 N N
45 NAS H12 N H sing 0.97 N N
46 CBC H13 C H sing 1.09 N N
47 CAN H14 C H sing 1.09 N N
48 CAN H15 C H sing 1.09 N N
49 CAL H16 C H sing 1.09 N N
50 CAL H17 C H sing 1.09 N N
51 CAK H18 C H sing 1.09 N N
52 CAK H19 C H sing 1.09 N N
53 CAM H20 C H sing 1.09 N N
54 CAM H21 C H sing 1.09 N N
55 CBB H22 C H sing 1.09 N N
56 NAB H23 N H sing 1.01 N N
57 NAB H24 N H sing 1.01 N N



8OR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8OR 5y5t Open in New Window Bound ligand 1 1