Chemical Components in the PDB

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P3U : Summary

Code

P3U

One-letter code

X

Molecule name

2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DIMETHYL,3-ISOBUTYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(piperazin-1-yl)pyridin-4-yl]benzenesulfonamide
OpenEye OEToolkits 1.9.2 2,6-bis(chloranyl)-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-ylpyridin-4-yl)benzenesulfonamide

Formula

C24 H30 Cl2 N6 O2 S

Formal charge

0

Molecular weight

537.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4CC(C)C)C)C
SMILES CACTVS 3.385 CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
Canonical SMILES CACTVS 3.385 CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

IUPAC InChI

InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3

IUPAC InChI key

WKTSLVQYGBHNRV-UHFFFAOYSA-N
P3U

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-09

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned



P3U : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAP C CAP N N N 0 -7.409 -0.643 0.513
2 CAN C CAN N N N 0 -8.245 -1.91 0.319
3 NAU N NAU N N N 0 -8.17 -2.332 -1.086
4 CAO C CAO N N N 0 -6.78 -2.601 -1.479
5 CAQ C CAQ N N N 0 -5.944 -1.334 -1.285
6 NBG N NBG N N N 0 -6.019 -0.911 0.12
7 CBB C CBB N Y N 0 -5.213 0.198 0.351
8 CAM C CAM N Y N 0 -3.859 0.14 0.042
9 NAS N NAS N Y N 0 -5.744 1.3 0.858
10 CAI C CAI N Y N 0 -5.021 2.378 1.094
11 CAJ C CAJ N Y N 0 -3.67 2.401 0.82
12 CAY C CAY N Y N 0 -3.065 1.261 0.279
13 CAZ C CAZ N Y N 0 -1.614 1.246 -0.034
14 CAL C CAL N Y N 0 -0.835 2.375 0.208
15 CAX C CAX N Y N 0 0.515 2.355 -0.084
16 CLH CL CLH N N N 0 1.488 3.761 0.218
17 CAK C CAK N Y N 0 -1.026 0.1 -0.567
18 CAW C CAW N Y N 0 0.324 0.091 -0.857
19 CLG CL CLG N N N 0 1.058 -1.335 -1.521
20 CBE C CBE N Y N 0 1.094 1.217 -0.618
21 SBI S SBI N N N 0 2.816 1.199 -0.99
22 OAE O OAE N N N 0 3.02 0.118 -1.89
23 OAF O OAF N N N 0 3.175 2.54 -1.291
24 NAV N NAV N N N 0 3.615 0.802 0.405
25 CBD C CBD N Y N 0 3.468 -0.484 0.96
26 CBA C CBA N Y N 0 2.816 -0.788 2.11
27 CAA C CAA N N N 0 2.12 0.188 3.024
28 NBH N NBH N Y N 0 2.904 -2.133 2.289
29 CAD C CAD N N N 0 2.339 -2.894 3.405
30 NAT N NAT N Y N 0 3.632 -2.661 1.214
31 CBC C CBC N Y N 0 3.964 -1.678 0.418
32 CAR C CAR N N N 0 4.749 -1.806 -0.862
33 CBF C CBF N N N 0 6.244 -1.847 -0.542
34 CAC C CAC N N N 0 7.035 -2.102 -1.827
35 CAB C CAB N N N 0 6.672 -0.508 0.063
36 HAP1 H HAP1 N N N 0 -7.813 0.158 -0.105
37 HAP2 H HAP2 N N N 0 -7.439 -0.344 1.561
38 HAN1 H HAN1 N N N 0 -7.857 -2.703 0.958
39 HAN2 H HAN2 N N N 0 -9.283 -1.705 0.583
40 HAU H HAU N N N 0 -8.755 -3.137 -1.254
41 HAO1 H HAO1 N N N 0 -6.375 -3.402 -0.861
42 HAO2 H HAO2 N N N 0 -6.749 -2.9 -2.527
43 HAQ1 H HAQ1 N N N 0 -4.906 -1.539 -1.549
44 HAQ2 H HAQ2 N N N 0 -6.332 -0.541 -1.924
45 HAM H HAM N N N 0 -3.43 -0.759 -0.374
46 HAI H HAI N N N 0 -5.494 3.257 1.508
47 HAJ H HAJ N N N 0 -3.087 3.289 1.016
48 HAV H HAV N N N 0 4.184 1.456 0.841
49 HAL H HAL N N N 0 -1.285 3.263 0.625
50 HAK H HAK N N N 0 -1.625 -0.779 -0.753
51 HAA1 H HAA1 N N N 0 1.105 0.362 2.665
52 HAA2 H HAA2 N N N 0 2.082 -0.223 4.033
53 HAA3 H HAA3 N N N 0 2.668 1.13 3.035
54 HAD1 H HAD1 N N N 0 1.327 -3.21 3.154
55 HAD2 H HAD2 N N N 0 2.957 -3.771 3.597
56 HAD3 H HAD3 N N N 0 2.313 -2.267 4.296
57 HAR1 H HAR1 N N N 0 4.462 -2.725 -1.374
58 HAR2 H HAR2 N N N 0 4.538 -0.952 -1.505
59 HBF H HBF N N N 0 6.441 -2.647 0.171
60 HAC1 H HAC1 N N N 0 6.837 -1.302 -2.54
61 HAB2 H HAB2 N N N 0 7.738 -0.537 0.292
62 HAC2 H HAC2 N N N 0 8.1 -2.131 -1.598
63 HAC3 H HAC3 N N N 0 6.729 -3.056 -2.257
64 HAB1 H HAB1 N N N 0 6.109 -0.326 0.979
65 HAB3 H HAB3 N N N 0 6.475 0.292 -0.65



P3U : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAP CAN C C sing 1.53 N N
2 CAP NBG C N sing 1.47 N N
3 CAN NAU C N sing 1.47 N N
4 NAU CAO N C sing 1.47 N N
5 CAO CAQ C C sing 1.53 N N
6 CAQ NBG C N sing 1.47 N N
7 NBG CBB N C sing 1.39 N N
8 CBB CAM C C sing 1.39 N Y
9 CBB NAS C N doub 1.32 N Y
10 CAM CAY C C doub 1.39 N Y
11 NAS CAI N C sing 1.32 N Y
12 CAI CAJ C C doub 1.38 N Y
13 CAJ CAY C C sing 1.4 N Y
14 CAY CAZ C C sing 1.48 N N
15 CAZ CAL C C sing 1.39 N Y
16 CAZ CAK C C doub 1.39 N Y
17 CAL CAX C C doub 1.38 N Y
18 CAX CLH C CL sing 1.74 N N
19 CAX CBE C C sing 1.38 N Y
20 CAK CAW C C sing 1.38 N Y
21 CAW CLG C CL sing 1.74 N N
22 CAW CBE C C doub 1.38 N Y
23 CBE SBI C S sing 1.76 N N
24 SBI OAE S O doub 1.42 N N
25 SBI OAF S O doub 1.42 N N
26 SBI NAV S N sing 1.66 N N
27 NAV CBD N C sing 1.41 N N
28 CBD CBA C C doub 1.36 N Y
29 CBD CBC C C sing 1.4 N Y
30 CBA CAA C C sing 1.51 N N
31 CBA NBH C N sing 1.36 N Y
32 NBH CAD N C sing 1.46 N N
33 NBH NAT N N sing 1.4 N Y
34 NAT CBC N C doub 1.31 N Y
35 CBC CAR C C sing 1.51 N N
36 CAR CBF C C sing 1.53 N N
37 CBF CAC C C sing 1.53 N N
38 CBF CAB C C sing 1.53 N N
39 CAP HAP1 C H sing 1.09 N N
40 CAP HAP2 C H sing 1.09 N N
41 CAN HAN1 C H sing 1.09 N N
42 CAN HAN2 C H sing 1.09 N N
43 NAU HAU N H sing 1.01 N N
44 CAO HAO1 C H sing 1.09 N N
45 CAO HAO2 C H sing 1.09 N N
46 CAQ HAQ1 C H sing 1.09 N N
47 CAQ HAQ2 C H sing 1.09 N N
48 CAM HAM C H sing 1.08 N N
49 CAI HAI C H sing 1.08 N N
50 CAJ HAJ C H sing 1.08 N N
51 CAL HAL C H sing 1.08 N N
52 CAK HAK C H sing 1.08 N N
53 NAV HAV N H sing 0.97 N N
54 CAA HAA1 C H sing 1.09 N N
55 CAA HAA2 C H sing 1.09 N N
56 CAA HAA3 C H sing 1.09 N N
57 CAD HAD1 C H sing 1.09 N N
58 CAD HAD2 C H sing 1.09 N N
59 CAD HAD3 C H sing 1.09 N N
60 CAR HAR1 C H sing 1.09 N N
61 CAR HAR2 C H sing 1.09 N N
62 CBF HBF C H sing 1.09 N N
63 CAC HAC1 C H sing 1.09 N N
64 CAC HAC2 C H sing 1.09 N N
65 CAC HAC3 C H sing 1.09 N N
66 CAB HAB1 C H sing 1.09 N N
67 CAB HAB2 C H sing 1.09 N N
68 CAB HAB3 C H sing 1.09 N N



P3U : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
P3U 4caw Open in New Window Bound ligand 1 1