Chemical Components in the PDB

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6XG : Summary

Code

6XG

One-letter code

X

Molecule name

3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide

Formula

C22 H29 N5 O2

Formal charge

0

Molecular weight

395.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
SMILES OpenEye OEToolkits 2.0.5 CC(C)NC(=O)c1cccc(c1)Nc2c3c(n(n2)CC4CC4)CCN(C3)C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)NC(=O)c1cccc(c1)Nc2c3c(n(n2)CC4CC4)CCN(C3)C(=O)C

IUPAC InChI

InChI=1S/C22H29N5O2/c1-14(2)23-22(29)17-5-4-6-18(11-17)24-21-19-13-26(15(3)28)10-9-20(19)27(25-21)12-16-7-8-16/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,23,29)(H,24,25)

IUPAC InChI key

KDQSAWDSOXZXES-UHFFFAOYSA-N
6XG

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-14

Last modified at

2016-10-28

Status

Released

Obsoleted

Not Assigned



6XG : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C1 N Y N 0 -3.181 -1.257 -0.128
2 C9 C C2 N Y N 0 -2.824 -3.196 -1.505
3 C2 C C3 N N N 0 -6.338 0.618 0.856
4 C10 C C4 N Y N 0 -1.464 -3.112 -1.272
5 C1 C C5 N N N 0 -6.417 1.858 -0.036
6 C3 C C6 N N N 0 -7.73 -0.001 0.994
7 N4 N N1 N N N 0 -5.427 -0.359 0.254
8 C5 C C7 N N N 0 -4.101 -0.271 0.479
9 O6 O O1 N N N 0 -3.661 0.618 1.181
10 C8 C C8 N Y N 0 -3.684 -2.276 -0.939
11 C11 C C9 N Y N 0 -0.953 -2.097 -0.47
12 C12 C C10 N Y N 0 -1.809 -1.169 0.103
13 N13 N N2 N N N 0 0.423 -2.016 -0.238
14 C14 C C11 N Y N 0 1.019 -0.774 0.009
15 C15 C C12 N Y N 0 2.354 -0.557 0.361
16 C16 C C13 N Y N 0 2.54 0.779 0.509
17 N17 N N3 N Y N 0 1.366 1.386 0.264
18 N18 N N4 N Y N 0 0.424 0.397 -0.056
19 C19 C C14 N N N 0 1.115 2.829 0.316
20 C20 C C15 N N N 0 1.377 3.442 -1.061
21 C21 C C16 N N N 0 1.284 4.964 -1.186
22 C22 C C17 N N N 0 0.191 4.078 -1.788
23 C23 C C18 N N N 0 3.852 1.422 0.882
24 C24 C C19 N N N 0 4.771 0.355 1.489
25 N25 N N5 N N N 0 4.719 -0.857 0.658
26 C26 C C20 N N N 0 3.441 -1.586 0.562
27 C27 C C21 N N N 0 5.813 -1.291 0.0
28 O28 O O2 N N N 0 5.753 -2.293 -0.681
29 C29 C C22 N N N 0 7.11 -0.532 0.112
30 H1 H H1 N N N 0 -3.214 -3.984 -2.132
31 H2 H H2 N N N 0 -5.967 0.902 1.841
32 H3 H H3 N N N 0 -0.796 -3.834 -1.717
33 H4 H H4 N N N 0 -7.095 2.585 0.412
34 H5 H H5 N N N 0 -5.425 2.299 -0.134
35 H6 H H6 N N N 0 -6.788 1.574 -1.021
36 H7 H H7 N N N 0 -8.101 -0.285 0.009
37 H8 H H8 N N N 0 -7.674 -0.885 1.63
38 H9 H H9 N N N 0 -8.408 0.726 1.442
39 H10 H H10 N N N 0 -5.778 -1.069 -0.306
40 H11 H H11 N N N 0 -4.745 -2.346 -1.124
41 H12 H H12 N N N 0 -1.414 -0.38 0.725
42 H13 H H13 N N N 0 0.965 -2.821 -0.248
43 H14 H H14 N N N 0 0.079 3.007 0.602
44 H15 H H15 N N N 0 1.779 3.286 1.049
45 H16 H H16 N N N 0 2.125 2.932 -1.669
46 H17 H H17 N N N 0 1.036 5.528 -0.288
47 H18 H H18 N N N 0 1.97 5.455 -1.876
48 H19 H H19 N N N 0 0.158 3.987 -2.874
49 H20 H H20 N N N 0 -0.776 4.061 -1.285
50 H21 H H21 N N N 0 4.319 1.842 -0.009
51 H22 H H22 N N N 0 3.677 2.212 1.612
52 H23 H H23 N N N 0 5.794 0.731 1.521
53 H24 H H24 N N N 0 4.438 0.119 2.499
54 H25 H H25 N N N 0 3.261 -2.142 1.482
55 H26 H H26 N N N 0 3.467 -2.269 -0.287
56 H27 H H27 N N N 0 7.425 -0.501 1.155
57 H28 H H28 N N N 0 7.875 -1.03 -0.484
58 H29 H H29 N N N 0 6.968 0.485 -0.255



6XG : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C doub 1.38 N Y
2 C9 C10 C C sing 1.38 N Y
3 C8 C7 C C sing 1.4 N Y
4 C1 C2 C C sing 1.53 N N
5 C10 C11 C C doub 1.39 N Y
6 N4 C2 N C sing 1.47 N N
7 N4 C5 N C sing 1.35 N N
8 C2 C3 C C sing 1.53 N N
9 C7 C5 C C sing 1.48 N N
10 C7 C12 C C doub 1.39 N Y
11 C5 O6 C O doub 1.22 N N
12 C11 C12 C C sing 1.39 N Y
13 C11 N13 C N sing 1.4 N N
14 N13 C14 N C sing 1.4 N N
15 C14 N18 C N doub 1.32 N Y
16 C14 C15 C C sing 1.4 N Y
17 N18 N17 N N sing 1.4 N Y
18 C15 C26 C C sing 1.51 N N
19 C15 C16 C C doub 1.36 N Y
20 C26 N25 C N sing 1.47 N N
21 N17 C16 N C sing 1.34 N Y
22 N17 C19 N C sing 1.47 N N
23 C20 C19 C C sing 1.53 N N
24 C20 C21 C C sing 1.53 N N
25 C20 C22 C C sing 1.53 N N
26 C16 C23 C C sing 1.51 N N
27 C29 C27 C C sing 1.51 N N
28 C21 C22 C C sing 1.53 N N
29 N25 C27 N C sing 1.35 N N
30 N25 C24 N C sing 1.47 N N
31 C27 O28 C O doub 1.21 N N
32 C23 C24 C C sing 1.53 N N
33 C9 H1 C H sing 1.08 N N
34 C2 H2 C H sing 1.09 N N
35 C10 H3 C H sing 1.08 N N
36 C1 H4 C H sing 1.09 N N
37 C1 H5 C H sing 1.09 N N
38 C1 H6 C H sing 1.09 N N
39 C3 H7 C H sing 1.09 N N
40 C3 H8 C H sing 1.09 N N
41 C3 H9 C H sing 1.09 N N
42 N4 H10 N H sing 0.97 N N
43 C8 H11 C H sing 1.08 N N
44 C12 H12 C H sing 1.08 N N
45 N13 H13 N H sing 0.97 N N
46 C19 H14 C H sing 1.09 N N
47 C19 H15 C H sing 1.09 N N
48 C20 H16 C H sing 1.09 N N
49 C21 H17 C H sing 1.09 N N
50 C21 H18 C H sing 1.09 N N
51 C22 H19 C H sing 1.09 N N
52 C22 H20 C H sing 1.09 N N
53 C23 H21 C H sing 1.09 N N
54 C23 H22 C H sing 1.09 N N
55 C24 H23 C H sing 1.09 N N
56 C24 H24 C H sing 1.09 N N
57 C26 H25 C H sing 1.09 N N
58 C26 H26 C H sing 1.09 N N
59 C29 H27 C H sing 1.09 N N
60 C29 H28 C H sing 1.09 N N
61 C29 H29 C H sing 1.09 N N



6XG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6XG 5ktw Open in New Window Bound ligand 3 1