Chemical Components in the PDB

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A1ANU : Summary

Code

A1ANU

One-letter code

X

Molecule name

7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
OpenEye OEToolkits 2.0.7 5-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-3,3-dimethyl-1~{H}-indol-2-one

Formula

C29 H31 N5 O3 S

Formal charge

0

Molecular weight

529.653 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1Nc2ccc(cc2C1(C)C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C

IUPAC InChI

InChI=1S/C29H31N5O3S/c1-16(2)25(19-8-7-17-6-5-11-38(36,37)24(17)13-19)34-27-20-14-23(32-26(20)30-15-31-27)18-9-10-22-21(12-18)29(3,4)28(35)33-22/h7-10,12-16,25H,5-6,11H2,1-4H3,(H,33,35)(H2,30,31,32,34)/t25-/m1/s1

IUPAC InChI key

AZBXATZFZIBFDC-RUZDIDTESA-N
A1ANU

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-17

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1ANU : Atoms of Molecule

Total Number of Atoms: 69
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -0.72 -3.223 -0.507
2 N3 N N2 N Y N 0 3.154 -2.024 -0.666
3 C4 C C1 N Y N 0 -0.353 -2.022 -0.069
4 C5 C C2 N Y N 0 0.166 -4.065 -1.008
5 C6 C C3 N Y N 0 1.912 -2.599 -0.695
6 C7 C C4 N Y N 0 3.073 -0.758 -0.127
7 C8 C C5 N Y N 0 4.214 0.163 0.062
8 C10 C C6 N Y N 0 5.075 2.283 0.801
9 C13 C C7 N Y N 0 5.501 -0.222 -0.322
10 C15 C C8 N N N 0 8.656 -0.619 0.348
11 C17 C C9 N N N 0 8.598 1.86 0.016
12 C20 C C10 N Y N 0 -3.556 -0.296 0.538
13 C21 C C11 N Y N 0 -3.17 0.821 1.254
14 C22 C C12 N Y N 0 -3.965 1.946 1.253
15 C24 C C13 N Y N 0 -5.534 0.867 -0.181
16 C26 C C14 N N N 0 -7.925 2.302 -0.577
17 C28 C C15 N N N 0 -5.969 3.239 0.642
18 O2 O O1 N N N 0 -7.681 -0.356 -0.708
19 S S S1 N N N 0 -7.02 0.828 -1.134
20 O1 O O2 N N N 0 -6.583 0.985 -2.477
21 C27 C C16 N N N 0 -6.915 3.458 -0.525
22 C23 C C17 N Y N 0 -5.162 1.978 0.54
23 C25 C C18 N Y N 0 -4.735 -0.268 -0.178
24 C3 C C19 S N N 0 -2.694 -1.532 0.535
25 C1 C C20 N N N 0 -2.934 -2.325 1.821
26 C2 C C21 N N N 0 -2.695 -1.418 3.03
27 C C C22 N N N 0 -4.375 -2.837 1.844
28 N N N3 N N N 0 -1.284 -1.144 0.456
29 C19 C C23 N Y N 0 1.004 -1.668 -0.153
30 N2 N N4 N Y N 0 1.446 -3.777 -1.106
31 C18 C C24 N Y N 0 1.785 -0.489 0.204
32 C12 C C25 N Y N 0 6.554 0.641 -0.142
33 C14 C C26 N N N 0 8.032 0.533 -0.442
34 C16 C C27 N N N 0 8.261 0.338 -1.942
35 O O O3 N N N 0 9.76 2.205 -0.04
36 N4 N N5 N N N 0 7.574 2.582 0.5
37 C11 C C28 N Y N 0 6.36 1.899 0.418
38 C9 C C29 N Y N 0 4.011 1.427 0.62
39 H1 H H1 N N N 0 3.969 -2.445 -0.981
40 H10 H H2 N N N 0 -0.175 -5.03 -1.352
41 H12 H H3 N N N 0 4.912 3.257 1.237
42 H13 H H4 N N N 0 5.667 -1.196 -0.759
43 H15 H H5 N N N 0 8.464 -0.476 1.412
44 H14 H H6 N N N 0 8.218 -1.562 0.023
45 H16 H H7 N N N 0 9.732 -0.638 0.173
46 H22 H H8 N N N 0 -2.246 0.812 1.814
47 H23 H H9 N N N 0 -3.656 2.816 1.814
48 H25 H H10 N N N 0 -8.723 2.537 -1.282
49 H26 H H11 N N N 0 -8.345 2.129 0.414
50 H29 H H12 N N N 0 -5.286 4.086 0.7
51 H30 H H13 N N N 0 -6.554 3.204 1.561
52 H28 H H14 N N N 0 -6.346 3.487 -1.455
53 H27 H H15 N N N 0 -7.446 4.401 -0.392
54 H24 H H16 N N N 0 -5.04 -1.137 -0.741
55 H H H17 N N N 0 -2.95 -2.151 -0.326
56 H5 H H18 N N N 0 -2.247 -3.171 1.86
57 H8 H H19 N N N 0 -3.382 -0.572 2.991
58 H7 H H20 N N N 0 -2.866 -1.983 3.947
59 H6 H H21 N N N 0 -1.668 -1.054 3.014
60 H3 H H22 N N N 0 -5.062 -1.991 1.805
61 H2 H H23 N N N 0 -4.545 -3.482 0.983
62 H4 H H24 N N N 0 -4.546 -3.401 2.761
63 H9 H H25 N N N 0 -1.003 -0.271 0.771
64 H21 H H26 N N N 0 1.41 0.422 0.647
65 H18 H H27 N N N 0 7.794 -0.593 -2.263
66 H19 H H28 N N N 0 7.821 1.173 -2.489
67 H17 H H29 N N N 0 9.332 0.296 -2.144
68 H20 H H30 N N N 0 7.667 3.477 0.861
69 H11 H H31 N N N 0 3.018 1.733 0.914



A1ANU : Chemical Bonds

Total Number of Bonds: 74
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.53 N N
2 C2 C1 C C sing 1.53 N N
3 C1 C3 C C sing 1.53 N N
4 N C3 N C sing 1.46 N N
5 C4 N C N sing 1.38 N N
6 C4 N1 C N doub 1.33 N Y
7 N1 C5 N C sing 1.32 N Y
8 C5 N2 C N doub 1.32 N Y
9 N2 C6 N C sing 1.33 N Y
10 C6 N3 C N sing 1.37 N Y
11 N3 C7 N C sing 1.38 N Y
12 C8 C7 C C sing 1.48 N N
13 C8 C9 C C doub 1.4 N Y
14 C9 C10 C C sing 1.38 N Y
15 C10 C11 C C doub 1.39 N Y
16 C11 C12 C C sing 1.39 N Y
17 C12 C13 C C doub 1.37 N Y
18 C13 C8 C C sing 1.4 N Y
19 C14 C12 C C sing 1.51 N N
20 C15 C14 C C sing 1.53 N N
21 C16 C14 C C sing 1.53 N N
22 C17 C14 C C sing 1.51 N N
23 O C17 O C doub 1.21 N N
24 N4 C17 N C sing 1.34 N N
25 C11 N4 C N sing 1.4 N N
26 C7 C18 C C doub 1.36 N Y
27 C18 C19 C C sing 1.46 N Y
28 C19 C4 C C sing 1.4 N Y
29 C6 C19 C C doub 1.41 N Y
30 C3 C20 C C sing 1.51 N N
31 C20 C21 C C doub 1.38 N Y
32 C21 C22 C C sing 1.38 N Y
33 C22 C23 C C doub 1.39 N Y
34 C23 C24 C C sing 1.38 N Y
35 C25 C24 C C doub 1.39 N Y
36 C20 C25 C C sing 1.38 N Y
37 C24 S C S sing 1.77 N N
38 O1 S O S doub 1.42 N N
39 S O2 S O doub 1.42 N N
40 C26 S C S sing 1.82 N N
41 C27 C26 C C sing 1.54 N N
42 C28 C27 C C sing 1.52 N N
43 C23 C28 C C sing 1.5 N N
44 N3 H1 N H sing 0.97 N N
45 C5 H10 C H sing 1.08 N N
46 C10 H12 C H sing 1.08 N N
47 C13 H13 C H sing 1.08 N N
48 C15 H15 C H sing 1.09 N N
49 C15 H14 C H sing 1.09 N N
50 C15 H16 C H sing 1.09 N N
51 C21 H22 C H sing 1.08 N N
52 C22 H23 C H sing 1.08 N N
53 C26 H25 C H sing 1.09 N N
54 C26 H26 C H sing 1.09 N N
55 C28 H29 C H sing 1.09 N N
56 C28 H30 C H sing 1.09 N N
57 C27 H28 C H sing 1.09 N N
58 C27 H27 C H sing 1.09 N N
59 C25 H24 C H sing 1.08 N N
60 C3 H C H sing 1.09 N N
61 C1 H5 C H sing 1.09 N N
62 C2 H8 C H sing 1.09 N N
63 C2 H7 C H sing 1.09 N N
64 C2 H6 C H sing 1.09 N N
65 C H3 C H sing 1.09 N N
66 C H2 C H sing 1.09 N N
67 C H4 C H sing 1.09 N N
68 N H9 N H sing 0.97 N N
69 C18 H21 C H sing 1.08 N N
70 C16 H18 C H sing 1.09 N N
71 C16 H19 C H sing 1.09 N N
72 C16 H17 C H sing 1.09 N N
73 N4 H20 N H sing 0.97 N N
74 C9 H11 C H sing 1.08 N N



A1ANU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ANU 7h13 Open in New Window Bound ligand 1 1