Chemical Components in the PDB

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A1ANL : Summary

Code

A1ANL

One-letter code

X

Molecule name

4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 4-[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]-~{N}-(2-hydroxyethyl)benzenesulfonamide

Formula

C27 H31 N5 O5 S2

Formal charge

0

Molecular weight

569.696 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCNS(=O)(=O)c1ccc(cc1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO

IUPAC InChI

InChI=1S/C27H31N5O5S2/c1-17(2)25(20-6-5-19-4-3-13-38(34,35)24(19)14-20)32-27-22-15-23(31-26(22)28-16-29-27)18-7-9-21(10-8-18)39(36,37)30-11-12-33/h5-10,14-17,25,30,33H,3-4,11-13H2,1-2H3,(H2,28,29,31,32)/t25-/m0/s1

IUPAC InChI key

VZJNPQLAERMJHF-VWLOTQADSA-N
A1ANL

wwPDB Information

Atom count

70 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1ANL : Atoms of Molecule

Total Number of Atoms: 70
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 -1.829 -3.518 -1.004
2 N3 N N2 N Y N 0 2.202 -3.055 -1.031
3 C4 C C1 N Y N 0 -1.252 -2.485 -0.398
4 C5 C C2 N Y N 0 -1.109 -4.428 -1.635
5 C6 C C3 N Y N 0 0.875 -3.377 -1.129
6 C7 C C4 N Y N 0 2.351 -1.891 -0.309
7 C8 C C5 N Y N 0 3.64 -1.237 0.001
8 C10 C C6 N Y N 0 6.036 -1.181 -0.16
9 C13 C C7 N N N 0 7.718 3.993 -1.42
10 C15 C C8 N Y N 0 3.667 -0.058 0.747
11 C17 C C9 N Y N 0 0.149 -2.383 -0.445
12 C20 C C10 N Y N 0 -4.081 1.85 1.538
13 C21 C C11 N Y N 0 -5.24 2.21 0.852
14 C22 C C12 N Y N 0 -5.804 1.305 -0.017
15 C24 C C13 N N N 0 -7.873 3.211 -0.176
16 C26 C C14 N N N 0 -5.796 3.572 1.145
17 O4 O O1 N N N 0 -8.135 0.601 -0.692
18 S1 S S1 N N N 0 -7.254 1.686 -0.949
19 O3 O O2 N N N 0 -6.772 1.949 -2.26
20 C25 C C15 N N N 0 -6.662 4.133 0.031
21 C19 C C16 N Y N 0 -3.508 0.61 1.361
22 C23 C C17 N Y N 0 -5.234 0.051 -0.187
23 C18 C C18 N Y N 0 -4.085 -0.297 0.492
24 C3 C C19 S N N 0 -3.47 -1.659 0.297
25 C1 C C20 N N N 0 -3.875 -2.573 1.455
26 C2 C C21 N N N 0 -3.492 -1.915 2.782
27 C C C22 N N N 0 -5.387 -2.803 1.418
28 N N N3 N N N 0 -2.01 -1.535 0.26
29 N2 N N4 N Y N 0 0.204 -4.373 -1.704
30 C16 C C23 N Y N 0 1.13 -1.437 0.074
31 C14 C C24 N Y N 0 4.874 0.547 1.033
32 C11 C C25 N Y N 0 6.056 -0.013 0.581
33 C9 C C26 N Y N 0 4.837 -1.799 -0.447
34 S S S2 N N N 0 7.592 0.77 0.944
35 O O O3 N N N 0 7.377 1.555 2.109
36 O1 O O4 N N N 0 8.587 -0.242 0.862
37 N4 N N5 N N N 0 7.903 1.833 -0.286
38 C12 C C27 N N N 0 7.026 2.988 -0.496
39 O2 O O5 N N N 0 7.891 3.41 -2.713
40 H1 H H1 N N N 0 2.929 -3.57 -1.413
41 H10 H H2 N N N 0 -1.618 -5.251 -2.114
42 H12 H H3 N N N 0 6.962 -1.613 -0.51
43 H16 H H4 N N N 0 7.104 4.89 -1.505
44 H17 H H5 N N N 0 8.691 4.256 -1.006
45 H20 H H6 N N N 0 2.745 0.38 1.1
46 H23 H H7 N N N 0 -3.622 2.556 2.215
47 H26 H H8 N N N 0 -8.599 3.691 -0.832
48 H25 H H9 N N N 0 -8.335 2.98 0.784
49 H29 H H10 N N N 0 -6.392 3.516 2.055
50 H30 H H11 N N N 0 -4.965 4.257 1.318
51 H27 H H12 N N N 0 -6.083 4.187 -0.89
52 H28 H H13 N N N 0 -7.007 5.13 0.305
53 H22 H H14 N N N 0 -2.61 0.347 1.901
54 H24 H H15 N N N 0 -5.69 -0.656 -0.864
55 H H H16 N N N 0 -3.822 -2.085 -0.643
56 H5 H H17 N N N 0 -3.36 -3.529 1.361
57 H6 H H18 N N N 0 -4.007 -0.96 2.876
58 H7 H H19 N N N 0 -3.781 -2.567 3.607
59 H8 H H20 N N N 0 -2.414 -1.752 2.808
60 H2 H H21 N N N 0 -5.661 -3.272 0.472
61 H4 H H22 N N N 0 -5.676 -3.454 2.243
62 H3 H H23 N N N 0 -5.903 -1.847 1.512
63 H9 H H24 N N N 0 -1.576 -0.786 0.698
64 H21 H H25 N N N 0 0.925 -0.548 0.651
65 H19 H H26 N N N 0 4.896 1.459 1.61
66 H11 H H27 N N N 0 4.823 -2.714 -1.022
67 H13 H H28 N N N 0 8.666 1.692 -0.868
68 H15 H H29 N N N 0 6.814 3.462 0.462
69 H14 H H30 N N N 0 6.093 2.657 -0.953
70 H18 H H31 N N N 0 8.325 3.992 -3.352



A1ANL : 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 1.47 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 1.38 N Y
16 S C11 S C sing 1.76 N N
17 O S O S doub 1.42 N N
18 O1 S O S doub 1.42 N N
19 N4 S N S sing 1.66 N N
20 C12 N4 C N sing 1.47 N N
21 C13 C12 C C sing 1.53 N N
22 O2 C13 O C sing 1.43 N N
23 C11 C14 C C sing 1.38 N Y
24 C14 C15 C C doub 1.38 N Y
25 C15 C8 C C sing 1.4 N Y
26 C7 C16 C C doub 1.36 N Y
27 C16 C17 C C sing 1.46 N Y
28 C17 C4 C C sing 1.41 N Y
29 C6 C17 C C doub 1.41 N Y
30 C3 C18 C C sing 1.51 N N
31 C18 C19 C C doub 1.38 N Y
32 C19 C20 C C sing 1.38 N Y
33 C20 C21 C C doub 1.39 N Y
34 C21 C22 C C sing 1.38 N Y
35 C23 C22 C C doub 1.39 N Y
36 C18 C23 C C sing 1.38 N Y
37 C22 S1 C S sing 1.77 N N
38 O3 S1 O S doub 1.42 N N
39 S1 O4 S O doub 1.42 N N
40 C24 S1 C S sing 1.82 N N
41 C25 C24 C C sing 1.54 N N
42 C26 C25 C C sing 1.52 N N
43 C21 C26 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 H16 C H sing 1.09 N N
48 C13 H17 C H sing 1.09 N N
49 C15 H20 C H sing 1.08 N N
50 C20 H23 C H sing 1.08 N N
51 C24 H26 C H sing 1.09 N N
52 C24 H25 C H sing 1.09 N N
53 C26 H29 C H sing 1.09 N N
54 C26 H30 C H sing 1.09 N N
55 C25 H27 C H sing 1.09 N N
56 C25 H28 C H sing 1.09 N N
57 C19 H22 C H sing 1.08 N N
58 C23 H24 C H sing 1.08 N N
59 C3 H C H sing 1.09 N N
60 C1 H5 C H sing 1.09 N N
61 C2 H6 C H sing 1.09 N N
62 C2 H7 C H sing 1.09 N N
63 C2 H8 C H sing 1.09 N N
64 C H2 C H sing 1.09 N N
65 C H4 C H sing 1.09 N N
66 C H3 C H sing 1.09 N N
67 N H9 N H sing 0.97 N N
68 C16 H21 C H sing 1.08 N N
69 C14 H19 C H sing 1.08 N N
70 C9 H11 C H sing 1.08 N N
71 N4 H13 N H sing 0.97 N N
72 C12 H15 C H sing 1.09 N N
73 C12 H14 C H sing 1.09 N N
74 O2 H18 O H sing 0.97 N N



A1ANL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ANL 7h0v Open in New Window Bound ligand 1 1