Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

11V : Summary

Code

11V

One-letter code

X

Molecule name

1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.6 1-[(2R)-2-chloranyl-2-phenyl-ethyl]-6-(2-morpholin-4-ylethylsulfanyl)-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C25 H27 Cl N6 O S

Formal charge

0

Molecular weight

495.039 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5
SMILES CACTVS 3.370 Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl
Canonical SMILES CACTVS 3.370 Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl

IUPAC InChI

InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1

IUPAC InChI key

VXPRLPJXOGZRAZ-QFIPXVFZSA-N
11V

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned



11V : Atoms of Molecule

Total Number of Atoms: 61
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 -5.674 3.441 0.428
2 CAM C CAM N N N 0 -7.113 2.992 0.696
3 OAX O OAX N N N 0 -7.593 2.25 -0.429
4 CAN C CAN N N N 0 -6.808 1.095 -0.734
5 CAQ C CAQ N N N 0 -5.365 1.525 -1.016
6 NBG N NBG N N N 0 -4.844 2.262 0.144
7 CAR C CAR N N N 0 -3.44 2.644 -0.064
8 CAO C CAO N N N 0 -2.57 1.386 -0.108
9 SAY S SAY N N N 0 -0.841 1.857 -0.363
10 C2 C C2 N Y N 0 -0.089 0.264 -0.374
11 N1 N N1 N Y N 0 -0.857 -0.808 -0.212
12 C6 C C6 N Y N 0 -0.339 -2.03 -0.213
13 NAW N NAW N N N 0 -1.145 -3.139 -0.045
14 CAZ C CAZ N Y N 0 -2.503 -2.978 0.246
15 CAH C CAH N Y N 0 -3.431 -3.895 -0.233
16 CAD C CAD N Y N 0 -4.772 -3.734 0.056
17 CAB C CAB N Y N 0 -5.191 -2.661 0.822
18 CAE C CAE N Y N 0 -4.271 -1.747 1.3
19 CAI C CAI N Y N 0 -2.928 -1.905 1.019
20 N3 N N3 N Y N 0 1.22 0.179 -0.548
21 C4 C C4 N Y N 0 1.827 -1.006 -0.562
22 C5 C C5 N Y N 0 1.052 -2.17 -0.39
23 CAL C CAL N Y N 0 1.937 -3.268 -0.447
24 NAT N NAT N Y N 0 3.144 -2.816 -0.638
25 NBH N NBH N Y N 0 3.117 -1.418 -0.715
26 CAS C CAS N N N 0 4.277 -0.547 -0.924
27 CBF C CBF R N N 0 4.876 -0.161 0.43
28 CLA CL CLA N N N 0 3.689 0.838 1.349
29 CBA C CBA N Y N 0 6.139 0.632 0.213
30 CAJ C CAJ N Y N 0 7.356 0.119 0.62
31 CAF C CAF N Y N 0 8.514 0.847 0.421
32 CAC C CAC N Y N 0 8.455 2.088 -0.185
33 CAG C CAG N Y N 0 7.238 2.601 -0.593
34 CAK C CAK N Y N 0 6.081 1.87 -0.399
35 H1 H H1 N N N 0 -5.656 4.114 -0.429
36 H2 H H2 N N N 0 -5.285 3.957 1.305
37 H3 H H3 N N N 0 -7.139 2.362 1.585
38 H4 H H4 N N N 0 -7.745 3.867 0.852
39 H5 H H5 N N N 0 -6.824 0.409 0.113
40 H6 H H6 N N N 0 -7.218 0.598 -1.613
41 H7 H H7 N N N 0 -4.751 0.642 -1.194
42 H8 H H8 N N N 0 -5.343 2.167 -1.896
43 H10 H H10 N N N 0 -3.346 3.184 -1.005
44 H11 H H11 N N N 0 -3.113 3.283 0.757
45 H12 H H12 N N N 0 -2.665 0.846 0.834
46 H13 H H13 N N N 0 -2.898 0.747 -0.928
47 H14 H H14 N N N 0 -0.769 -4.029 -0.128
48 H15 H H15 N N N 0 -3.104 -4.733 -0.831
49 H16 H H16 N N N 0 -5.493 -4.446 -0.315
50 H17 H H17 N N N 0 -6.24 -2.536 1.046
51 H18 H H18 N N N 0 -4.601 -0.91 1.897
52 H19 H H19 N N N 0 -2.209 -1.193 1.396
53 H20 H H20 N N N 0 1.661 -4.308 -0.35
54 H21 H H21 N N N 0 5.025 -1.075 -1.515
55 H22 H H22 N N N 0 3.965 0.353 -1.454
56 H23 H H23 N N N 0 5.107 -1.064 0.996
57 H24 H H24 N N N 0 7.402 -0.851 1.094
58 H25 H H25 N N N 0 9.465 0.446 0.74
59 H26 H H26 N N N 0 9.36 2.658 -0.336
60 H27 H H27 N N N 0 7.192 3.57 -1.066
61 H28 H H28 N N N 0 5.13 2.271 -0.718



11V : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAX CAN O C sing 1.43 N N
2 OAX CAM O C sing 1.43 N N
3 CAN CAQ C C sing 1.53 N N
4 CAQ NBG C N sing 1.47 N N
5 CAC CAG C C doub 1.38 N Y
6 CAC CAF C C sing 1.38 N Y
7 CAG CAK C C sing 1.38 N Y
8 CAF CAJ C C doub 1.38 N Y
9 CAM CAP C C sing 1.53 N N
10 CAP NBG C N sing 1.47 N N
11 NBG CAR N C sing 1.47 N N
12 CAK CBA C C doub 1.38 N Y
13 CAR CAO C C sing 1.53 N N
14 CAJ CBA C C sing 1.38 N Y
15 CBA CBF C C sing 1.51 N N
16 CAS CBF C C sing 1.53 N N
17 CAS NBH C N sing 1.47 N N
18 CBF CLA C CL sing 1.8 N N
19 CAO SAY C S sing 1.81 N N
20 NBH C4 N C sing 1.36 N Y
21 NBH NAT N N sing 1.4 N Y
22 N3 C4 N C doub 1.33 N Y
23 N3 C2 N C sing 1.32 N Y
24 SAY C2 S C sing 1.76 N N
25 C4 C5 C C sing 1.41 N Y
26 C2 N1 C N doub 1.33 N Y
27 NAT CAL N C doub 1.3 N Y
28 C5 CAL C C sing 1.41 N Y
29 C5 C6 C C doub 1.41 N Y
30 N1 C6 N C sing 1.33 N Y
31 C6 NAW C N sing 1.38 N N
32 NAW CAZ N C sing 1.4 N N
33 CAH CAZ C C doub 1.39 N Y
34 CAH CAD C C sing 1.38 N Y
35 CAZ CAI C C sing 1.39 N Y
36 CAD CAB C C doub 1.38 N Y
37 CAI CAE C C doub 1.38 N Y
38 CAB CAE C C sing 1.38 N Y
39 CAP H1 C H sing 1.09 N N
40 CAP H2 C H sing 1.09 N N
41 CAM H3 C H sing 1.09 N N
42 CAM H4 C H sing 1.09 N N
43 CAN H5 C H sing 1.09 N N
44 CAN H6 C H sing 1.09 N N
45 CAQ H7 C H sing 1.09 N N
46 CAQ H8 C H sing 1.09 N N
47 CAR H10 C H sing 1.09 N N
48 CAR H11 C H sing 1.09 N N
49 CAO H12 C H sing 1.09 N N
50 CAO H13 C H sing 1.09 N N
51 NAW H14 N H sing 0.97 N N
52 CAH H15 C H sing 1.08 N N
53 CAD H16 C H sing 1.08 N N
54 CAB H17 C H sing 1.08 N N
55 CAE H18 C H sing 1.08 N N
56 CAI H19 C H sing 1.08 N N
57 CAL H20 C H sing 1.08 N N
58 CAS H21 C H sing 1.09 N N
59 CAS H22 C H sing 1.09 N N
60 CBF H23 C H sing 1.09 N N
61 CAJ H24 C H sing 1.08 N N
62 CAF H25 C H sing 1.08 N N
63 CAC H26 C H sing 1.08 N N
64 CAG H27 C H sing 1.08 N N
65 CAK H28 C H sing 1.08 N N



11V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
11V 4o2p Open in New Window Bound ligand 2 1