Chemical Components in the PDB

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A1ANI : Summary

Code

A1ANI

One-letter code

X

Molecule name

4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.7 4-[[(1~{S})-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-propyl]amino]-~{N}-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Formula

C22 H25 N7 O2 S

Formal charge

0

Molecular weight

451.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2nc(NC(C)=O)sc2c1)C(C)C
SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C

IUPAC InChI

InChI=1S/C22H25N7O2S/c1-5-23-21(31)16-9-14-19(27-16)24-10-25-20(14)29-18(11(2)3)13-6-7-15-17(8-13)32-22(28-15)26-12(4)30/h6-11,18H,5H2,1-4H3,(H,23,31)(H,26,28,30)(H2,24,25,27,29)/t18-/m0/s1

IUPAC InChI key

AZJTVWHOYVAUON-SFHVURJKSA-N
A1ANI

wwPDB Information

Atom count

57 (32 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



A1ANI : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 0.947 -1.036 0.307
2 N3 N N2 N N N 0 -7.111 1.24 -0.703
3 C4 C C1 N Y N 0 3.577 0.62 0.209
4 C5 C C2 N Y N 0 3.29 -0.693 -0.219
5 C6 C C3 N Y N 0 2.138 -1.504 -0.209
6 C7 C C4 S N N 0 -0.239 -1.895 0.308
7 C8 C C5 N Y N 0 -1.479 -1.039 0.329
8 C10 C C6 N Y N 0 -2.643 0.892 1.144
9 C13 C C7 N N N 0 -7.468 2.373 -0.066
10 C15 C C8 N Y N 0 -3.718 -0.598 -0.419
11 C17 C C9 N N N 0 -0.218 -2.793 1.546
12 C20 C C10 N Y N 0 3.364 -3.187 -1.205
13 C21 C C11 N Y N 0 4.479 -1.224 -0.758
14 O1 O O1 N N N 0 -6.688 2.917 0.687
15 C14 C C12 N N N 0 -8.837 2.963 -0.288
16 C12 C C13 N Y N 0 -5.852 0.698 -0.499
17 N2 N N3 N Y N 0 -4.954 1.197 0.278
18 S S S1 N Y N 0 -5.256 -0.769 -1.262
19 C11 C C14 N Y N 0 -3.774 0.553 0.373
20 C9 C C15 N Y N 0 -1.52 0.103 1.116
21 C16 C C16 N Y N 0 -2.57 -1.387 -0.436
22 C19 C C17 N N N 0 -1.457 -3.69 1.547
23 C18 C C18 N N N 0 1.041 -3.662 1.524
24 N4 N N4 N Y N 0 2.227 -2.732 -0.71
25 N5 N N5 N Y N 0 4.465 -2.467 -1.236
26 N6 N N6 N Y N 0 5.441 -0.259 -0.655
27 C3 C C19 N Y N 0 4.886 0.866 -0.07
28 C2 C C20 N N N 0 5.597 2.119 0.212
29 O O O2 N N N 0 5.011 3.046 0.739
30 N N N7 N N N 0 6.899 2.243 -0.113
31 C1 C C21 N N N 0 7.609 3.493 0.169
32 C C C22 N N N 0 9.062 3.371 -0.295
33 H9 H H1 N N N 0 0.897 -0.139 0.674
34 H12 H H2 N N N 0 -7.735 0.805 -1.305
35 H8 H H3 N N N 0 2.883 1.307 0.67
36 H H H4 N N N 0 -0.241 -2.513 -0.59
37 H11 H H5 N N N 0 -2.661 1.776 1.765
38 H17 H H6 N N N 0 -0.217 -2.174 2.444
39 H24 H H7 N N N 0 3.391 -4.191 -1.602
40 H15 H H8 N N N 0 -9.391 2.34 -0.991
41 H13 H H9 N N N 0 -9.373 3.006 0.66
42 H14 H H10 N N N 0 -8.737 3.969 -0.695
43 H10 H H11 N N N 0 -0.661 0.374 1.711
44 H16 H H12 N N N 0 -2.535 -2.274 -1.051
45 H21 H H13 N N N 0 -1.459 -4.309 0.649
46 H22 H H14 N N N 0 -1.442 -4.33 2.429
47 H23 H H15 N N N 0 -2.354 -3.071 1.562
48 H19 H H16 N N N 0 1.924 -3.023 1.524
49 H18 H H17 N N N 0 1.056 -4.302 2.406
50 H20 H H18 N N N 0 1.04 -4.281 0.627
51 H1 H H19 N N N 0 6.362 -0.347 -0.948
52 H7 H H20 N N N 0 7.367 1.504 -0.533
53 H6 H H21 N N N 0 7.126 4.313 -0.363
54 H5 H H22 N N N 0 7.585 3.691 1.24
55 H3 H H23 N N N 0 9.545 2.551 0.237
56 H2 H H24 N N N 0 9.086 3.172 -1.366
57 H4 H H25 N N N 0 9.59 4.301 -0.085



A1ANI : Chemical Bonds

Total Number of Bonds: 60
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 C1 N C N sing 1.46 N N
3 N C2 N C sing 1.35 N N
4 O C2 O C doub 1.22 N N
5 C2 C3 C C sing 1.47 N N
6 C3 C4 C C doub 1.36 N Y
7 C4 C5 C C sing 1.41 N Y
8 C5 C6 C C doub 1.41 N Y
9 C6 N1 C N sing 1.38 N N
10 N1 C7 N C sing 1.46 N N
11 C7 C8 C C sing 1.51 N N
12 C8 C9 C C doub 1.39 N Y
13 C9 C10 C C sing 1.37 N Y
14 C10 C11 C C doub 1.41 N Y
15 C11 N2 C N sing 1.35 N Y
16 N2 C12 N C doub 1.29 N Y
17 C12 N3 C N sing 1.39 N N
18 N3 C13 N C sing 1.35 N N
19 C14 C13 C C sing 1.51 N N
20 C13 O1 C O doub 1.21 N N
21 S C12 S C sing 1.76 N Y
22 C15 S C S sing 1.76 N Y
23 C11 C15 C C sing 1.4 N Y
24 C16 C15 C C doub 1.39 N Y
25 C8 C16 C C sing 1.38 N Y
26 C17 C7 C C sing 1.53 N N
27 C18 C17 C C sing 1.53 N N
28 C19 C17 C C sing 1.53 N N
29 N4 C6 N C sing 1.33 N Y
30 C20 N4 C N doub 1.32 N Y
31 N5 C20 N C sing 1.32 N Y
32 C21 N5 C N doub 1.33 N Y
33 C5 C21 C C sing 1.41 N Y
34 N6 C21 N C sing 1.37 N Y
35 C3 N6 C N sing 1.38 N Y
36 N1 H9 N H sing 0.97 N N
37 N3 H12 N H sing 0.97 N N
38 C4 H8 C H sing 1.08 N N
39 C7 H C H sing 1.09 N N
40 C10 H11 C H sing 1.08 N N
41 C17 H17 C H sing 1.09 N N
42 C20 H24 C H sing 1.08 N N
43 C14 H15 C H sing 1.09 N N
44 C14 H13 C H sing 1.09 N N
45 C14 H14 C H sing 1.09 N N
46 C9 H10 C H sing 1.08 N N
47 C16 H16 C H sing 1.08 N N
48 C19 H21 C H sing 1.09 N N
49 C19 H22 C H sing 1.09 N N
50 C19 H23 C H sing 1.09 N N
51 C18 H19 C H sing 1.09 N N
52 C18 H18 C H sing 1.09 N N
53 C18 H20 C H sing 1.09 N N
54 N6 H1 N H sing 0.97 N N
55 N H7 N H sing 0.97 N N
56 C1 H6 C H sing 1.09 N N
57 C1 H5 C H sing 1.09 N N
58 C H3 C H sing 1.09 N N
59 C H2 C H sing 1.09 N N
60 C H4 C H sing 1.09 N N



A1ANI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1ANI 7h0s Open in New Window Bound ligand 2 1