Chemical Components in the PDB

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38P : Summary

Code

38P

One-letter code

X

Molecule name

4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
OpenEye OEToolkits 1.7.0 4-[[5-(cyclopropylcarbamoyl)-2-methyl-phenyl]amino]-5-methyl-N-propyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

Formula

C22 H26 N6 O2

Formal charge

0

Molecular weight

406.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)NCCC
SMILES CACTVS 3.370 CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
SMILES OpenEye OEToolkits 1.7.0 CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4
Canonical SMILES CACTVS 3.370 CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4

IUPAC InChI

InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

IUPAC InChI key

GDTQLZHHDRRBEB-UHFFFAOYSA-N
38P

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



38P : Atoms of Molecule

Total Number of Atoms: 56
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 2.047 1.477 0.434
2 N2 N N2 N Y N 0 1.147 2.505 0.752
3 C3 C C3 N Y N 0 -0.135 2.271 0.766
4 N4 N N4 N Y N 0 -0.644 1.072 0.486
5 C5 C C5 N Y N 0 0.13 0.045 0.176
6 C6 C C6 N Y N 0 1.535 0.227 0.135
7 C7 C C7 N Y N 0 2.588 -0.613 -0.146
8 C8 C C8 N Y N 0 3.765 0.154 -0.025
9 C9 C C9 N Y N 0 3.384 1.433 0.346
10 C10 C C10 N N N 0 5.145 -0.322 -0.233
11 O11 O O11 N N N 0 5.349 -1.481 -0.54
12 N12 N N12 N N N 0 6.181 0.526 -0.082
13 C13 C C13 N N N 0 7.552 0.053 -0.289
14 C14 C C14 N N N 0 8.53 1.207 -0.056
15 C15 C C15 N N N 0 9.962 0.713 -0.272
16 C16 C C16 N N N 0 2.5 -2.073 -0.512
17 N17 N N17 N N N 0 -0.424 -1.186 -0.108
18 C18 C C18 N Y N 0 -1.803 -1.379 0.019
19 C19 C C19 N Y N 0 -2.302 -2.637 0.336
20 C20 C C20 N Y N 0 -3.664 -2.832 0.463
21 C21 C C21 N Y N 0 -4.538 -1.78 0.275
22 C22 C C22 N Y N 0 -4.046 -0.513 -0.043
23 C23 C C23 N Y N 0 -2.671 -0.314 -0.166
24 C24 C C24 N N N 0 -4.98 0.615 -0.245
25 O25 O O25 N N N 0 -4.55 1.718 -0.523
26 N26 N N26 N N N 0 -6.308 0.422 -0.122
27 C27 C C27 N N N 0 -7.233 1.54 -0.322
28 C28 C C28 N N N 0 -8.597 1.461 0.367
29 C29 C C29 N N N 0 -8.493 1.275 -1.148
30 C30 C C30 N N N 0 -1.355 -3.791 0.542
31 H3 H H3 N N N 0 -0.809 3.077 1.013
32 H9 H H9 N N N 0 4.053 2.263 0.521
33 HN12 H HN12 N N N 0 6.019 1.451 0.163
34 H13 H H13 N N N 0 7.768 -0.753 0.413
35 H13A H H13A N N N 0 7.66 -0.315 -1.309
36 H14 H H14 N N N 0 8.314 2.013 -0.758
37 H14A H H14A N N N 0 8.422 1.575 0.964
38 H15 H H15 N N N 0 10.178 -0.093 0.429
39 H15A H H15A N N N 0 10.069 0.345 -1.293
40 H15B H H15B N N N 0 10.659 1.535 -0.107
41 H16 H H16 N N N 0 2.315 -2.169 -1.582
42 H16A H H16A N N N 0 3.439 -2.567 -0.26
43 H16B H H16B N N N 0 1.685 -2.538 0.042
44 HN17 H HN17 N N N 0 0.144 -1.918 -0.397
45 H20 H H20 N N N 0 -4.047 -3.812 0.709
46 H21 H H21 N N N 0 -5.602 -1.937 0.375
47 H23 H H23 N N N 0 -2.285 0.664 -0.412
48 HN26 H HN26 N N N 0 -6.651 -0.458 0.1
49 H27 H H27 N N N 0 -6.77 2.523 -0.41
50 H28 H H28 N N N 0 -8.806 0.577 0.97
51 H28A H H28A N N N 0 -9.031 2.391 0.732
52 H29 H H29 N N N 0 -8.86 2.084 -1.78
53 H29A H H29A N N N 0 -8.634 0.269 -1.542
54 H30 H H30 N N N 0 -1.067 -3.841 1.592
55 H30A H H30A N N N 0 -1.848 -4.72 0.256
56 H30B H H30B N N N 0 -0.467 -3.646 -0.073



38P : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 N1 C N sing 1.38 N Y
2 N1 N2 N N sing 1.4 N Y
3 N1 C9 N C sing 1.34 N Y
4 C3 N2 C N doub 1.3 N Y
5 N4 C3 N C sing 1.33 N Y
6 C3 H3 C H sing 1.08 N N
7 C5 N4 C N doub 1.32 N Y
8 N17 C5 N C sing 1.38 N N
9 C5 C6 C C sing 1.42 N Y
10 C6 C7 C C doub 1.38 N Y
11 C16 C7 C C sing 1.51 N N
12 C7 C8 C C sing 1.41 N Y
13 C8 C10 C C sing 1.47 N N
14 C8 C9 C C doub 1.39 N Y
15 C9 H9 C H sing 1.08 N N
16 O11 C10 O C doub 1.22 N N
17 C10 N12 C N sing 1.35 N N
18 N12 C13 N C sing 1.46 N N
19 N12 HN12 N H sing 0.97 N N
20 C13 C14 C C sing 1.53 N N
21 C13 H13 C H sing 1.09 N N
22 C13 H13A C H sing 1.09 N N
23 C15 C14 C C sing 1.53 N N
24 C14 H14 C H sing 1.09 N N
25 C14 H14A C H sing 1.09 N N
26 C15 H15 C H sing 1.09 N N
27 C15 H15A C H sing 1.09 N N
28 C15 H15B C H sing 1.09 N N
29 C16 H16 C H sing 1.09 N N
30 C16 H16A C H sing 1.09 N N
31 C16 H16B C H sing 1.09 N N
32 C18 N17 C N sing 1.4 N N
33 N17 HN17 N H sing 0.97 N N
34 C23 C18 C C doub 1.39 N Y
35 C19 C18 C C sing 1.39 N Y
36 C20 C19 C C doub 1.38 N Y
37 C19 C30 C C sing 1.51 N N
38 C21 C20 C C sing 1.38 N Y
39 C20 H20 C H sing 1.08 N N
40 C21 C22 C C doub 1.4 N Y
41 C21 H21 C H sing 1.08 N N
42 C24 C22 C C sing 1.48 N N
43 C22 C23 C C sing 1.39 N Y
44 C23 H23 C H sing 1.08 N N
45 N26 C24 N C sing 1.35 N N
46 C24 O25 C O doub 1.22 N N
47 C27 N26 C N sing 1.46 N N
48 N26 HN26 N H sing 0.97 N N
49 C29 C27 C C sing 1.53 N N
50 C27 C28 C C sing 1.53 N N
51 C27 H27 C H sing 1.09 N N
52 C29 C28 C C sing 1.53 N N
53 C28 H28 C H sing 1.09 N N
54 C28 H28A C H sing 1.09 N N
55 C29 H29 C H sing 1.09 N N
56 C29 H29A C H sing 1.09 N N
57 C30 H30 C H sing 1.09 N N
58 C30 H30A C H sing 1.09 N N
59 C30 H30B C H sing 1.09 N N



38P : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
38P 3mvl Open in New Window Bound ligand 2 1