Chemical Components in the PDB

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19P : Summary

Code

19P

One-letter code

X

Molecule name

1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
OpenEye OEToolkits 1.7.6 3-methyl-8-(6-methylpyridin-3-yl)-1-[1-[(2S)-2-oxidanylpropanoyl]piperidin-4-yl]imidazo[4,5-c][1,5]naphthyridin-2-one

Formula

C24 H26 N6 O3

Formal charge

0

Molecular weight

446.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N5CCC(N3C(=O)N(c2cnc1ccc(nc1c23)c4ccc(nc4)C)C)CC5)C(O)C
SMILES CACTVS 3.370 C[CH](O)C(=O)N1CC[CH](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)C(C)O)C
Canonical SMILES CACTVS 3.370 C[C@H](O)C(=O)N1CC[C@@H](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)[C@H](C)O)C

IUPAC InChI

InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1

IUPAC InChI key

GACQNUHFDBEIQH-HNNXBMFYSA-N
19P

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-12

Last modified at

2013-11-15

Status

Released

Obsoleted

Not Assigned



19P : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -3.012 1.071 0.058
2 C2 C C2 N Y N 0 -4.37 0.73 0.148
3 C3 C C3 N Y N 0 -4.74 -0.581 0.198
4 C4 C C4 N Y N 0 -3.732 -1.565 0.157
5 C5 C C5 N Y N 0 -2.379 -1.153 0.065
6 N6 N N6 N Y N 0 -2.074 0.143 0.02
7 N7 N N7 N Y N 0 -4.04 -2.865 0.203
8 C8 C C8 N Y N 0 -3.119 -3.799 0.167
9 C9 C C9 N Y N 0 -1.764 -3.479 0.077
10 C10 C C10 N Y N 0 -1.376 -2.145 0.025
11 C11 C C11 N Y N 0 -2.624 2.5 -0.001
12 C12 C C12 N Y N 0 -3.594 3.5 0.043
13 N13 N N13 N Y N 0 -3.25 4.771 -0.01
14 C14 C C14 N Y N 0 -1.99 5.147 -0.106
15 C15 C C15 N Y N 0 -0.969 4.216 -0.156
16 C16 C C16 N Y N 0 -1.279 2.868 -0.097
17 C17 C C17 N N N 0 -1.657 6.616 -0.163
18 N18 N N18 N N N 0 -0.598 -4.237 0.022
19 C19 C C19 N N N 0 0.45 -3.394 -0.06
20 N20 N N20 N N N 0 0.004 -2.123 -0.06
21 C21 C C21 N N N 0 0.838 -0.921 -0.137
22 C22 C C22 N N N 0 1.796 -0.889 1.057
23 C23 C C23 N N N 0 2.643 0.386 0.993
24 N24 N N24 N N N 0 3.308 0.446 -0.316
25 C25 C C25 N N N 0 2.489 0.333 -1.53
26 C26 C C26 N N N 0 1.644 -0.942 -1.438
27 O27 O O27 N N N 0 1.618 -3.729 -0.124
28 C28 C C28 N N N 0 -0.523 -5.7 0.049
29 C29 C C29 N N N 0 4.644 0.603 -0.4
30 O30 O O30 N N N 0 5.192 0.566 -1.482
31 C31 C C31 S N N 0 5.457 0.824 0.849
32 O32 O O32 N N N 0 6.848 0.785 0.524
33 C33 C C33 N N N 0 5.111 2.188 1.448
34 H1 H H1 N N N 0 -5.122 1.505 0.178
35 H2 H H2 N N N 0 -5.781 -0.859 0.268
36 H3 H H3 N N N 0 -3.416 -4.837 0.207
37 H4 H H4 N N N 0 -4.637 3.231 0.121
38 H5 H H5 N N N 0 0.059 4.536 -0.235
39 H6 H H6 N N N 0 -0.501 2.119 -0.129
40 H7 H H7 N N N 0 -1.505 6.994 0.849
41 H8 H H8 N N N 0 -0.746 6.76 -0.744
42 H9 H H9 N N N 0 -2.478 7.157 -0.633
43 H10 H H10 N N N 0 0.203 -0.036 -0.116
44 H11 H H11 N N N 0 1.222 -0.898 1.984
45 H12 H H12 N N N 0 2.448 -1.762 1.024
46 H13 H H13 N N N 0 2.001 1.258 1.117
47 H14 H H14 N N N 0 3.393 0.366 1.783
48 H15 H H15 N N N 0 1.835 1.2 -1.612
49 H16 H H16 N N N 0 3.138 0.28 -2.405
50 H17 H H17 N N N 0 2.297 -1.814 -1.448
51 H18 H H18 N N N 0 0.962 -0.988 -2.287
52 H19 H H19 N N N 0 -0.568 -6.084 -0.97
53 H20 H H20 N N N 0 0.414 -6.007 0.513
54 H21 H H21 N N N 0 -1.36 -6.096 0.623
55 H22 H H22 N N N 0 5.231 0.041 1.573
56 H23 H H23 N N N 0 7.122 1.456 -0.116
57 H24 H H24 N N N 0 5.233 2.96 0.688
58 H25 H H25 N N N 0 4.078 2.181 1.796
59 H26 H H26 N N N 0 5.776 2.396 2.286



19P : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C4 C C doub 1.41 N Y
2 C3 C2 C C sing 1.36 N Y
3 N7 C8 N C doub 1.31 N Y
4 N7 C4 N C sing 1.34 N Y
5 C8 C9 C C sing 1.4 N Y
6 C4 C5 C C sing 1.42 N Y
7 C2 C1 C C doub 1.4 N Y
8 C12 N13 C N doub 1.32 N Y
9 C12 C11 C C sing 1.39 N Y
10 C9 C10 C C doub 1.39 N Y
11 C9 N18 C N sing 1.39 N N
12 C1 N6 C N sing 1.32 N Y
13 C1 C11 C C sing 1.48 N N
14 C5 N6 C N doub 1.33 N Y
15 C5 C10 C C sing 1.41 N Y
16 N13 C14 N C sing 1.32 N Y
17 C28 N18 C N sing 1.47 N N
18 C10 N20 C N sing 1.38 N N
19 C11 C16 C C doub 1.4 N Y
20 N18 C19 N C sing 1.35 N N
21 C22 C21 C C sing 1.53 N N
22 C22 C23 C C sing 1.53 N N
23 C14 C17 C C sing 1.51 N N
24 C14 C15 C C doub 1.38 N Y
25 N20 C19 N C sing 1.35 N N
26 N20 C21 N C sing 1.47 N N
27 C19 O27 C O doub 1.22 N N
28 C16 C15 C C sing 1.38 N Y
29 C21 C26 C C sing 1.53 N N
30 C23 N24 C N sing 1.47 N N
31 C31 O32 C O sing 1.43 N N
32 C31 C33 C C sing 1.53 N N
33 C31 C29 C C sing 1.51 N N
34 C26 C25 C C sing 1.53 N N
35 N24 C29 N C sing 1.35 N N
36 N24 C25 N C sing 1.47 N N
37 C29 O30 C O doub 1.21 N N
38 C2 H1 C H sing 1.08 N N
39 C3 H2 C H sing 1.08 N N
40 C8 H3 C H sing 1.08 N N
41 C12 H4 C H sing 1.08 N N
42 C15 H5 C H sing 1.08 N N
43 C16 H6 C H sing 1.08 N N
44 C17 H7 C H sing 1.09 N N
45 C17 H8 C H sing 1.09 N N
46 C17 H9 C H sing 1.09 N N
47 C21 H10 C H sing 1.09 N N
48 C22 H11 C H sing 1.09 N N
49 C22 H12 C H sing 1.09 N N
50 C23 H13 C H sing 1.09 N N
51 C23 H14 C H sing 1.09 N N
52 C25 H15 C H sing 1.09 N N
53 C25 H16 C H sing 1.09 N N
54 C26 H17 C H sing 1.09 N N
55 C26 H18 C H sing 1.09 N N
56 C28 H19 C H sing 1.09 N N
57 C28 H20 C H sing 1.09 N N
58 C28 H21 C H sing 1.09 N N
59 C31 H22 C H sing 1.09 N N
60 O32 H23 O H sing 0.97 N N
61 C33 H24 C H sing 1.09 N N
62 C33 H25 C H sing 1.09 N N
63 C33 H26 C H sing 1.09 N N



19P : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
19P 4hvb Open in New Window Bound ligand 1 1