Chemical Components in the PDB

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19M : Summary

Code

19M

One-letter code

X

Molecule name

(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

Formula

C27 H26 N8 O6

Formal charge

0

Molecular weight

558.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccccc4)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N
Canonical SMILES CACTVS 3.370 NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N

IUPAC InChI

InChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1

IUPAC InChI key

ANWDLDKKFUMOHP-ROUUACIJSA-N
19M

wwPDB Information

Atom count

67 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-09

Last modified at

2012-12-21

Status

Released

Obsoleted

Not Assigned



19M : Atoms of Molecule

Total Number of Atoms: 67
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -7.276 2.066 1.076
2 N1 N N1 N N N 0 -7.385 3.011 2.056
3 O1 O O1 N N N 0 -9.353 0.43 -1.104
4 C2 C C2 N N N 0 -8.333 0.767 -0.529
5 N2 N N2 N N N 0 -8.366 1.689 0.443
6 C3 C C3 N Y N 0 -7.028 0.169 -0.886
7 N3 N N3 N N N 0 -6.047 1.552 0.807
8 O2 O O2 N N N 0 -3.172 -2.24 -2.627
9 C4 C C4 N Y N 0 -5.888 0.6 -0.179
10 N4 N N4 N Y N 0 -4.703 0.09 -0.468
11 C5 C C5 N Y N 0 -4.598 -0.826 -1.425
12 N5 N N5 N Y N 0 -6.917 -0.748 -1.836
13 C6 C C6 N Y N 0 -5.733 -1.253 -2.121
14 C7 C C7 N N N 0 -3.271 -1.402 -1.753
15 N6 N N6 N N N 0 -2.176 -0.997 -1.08
16 C8 C C8 N N N 0 -0.865 -1.566 -1.404
17 C9 C C9 N N N 0 0.184 -0.949 -0.516
18 O3 O O3 N N N 0 -0.132 -0.116 0.307
19 N7 N N7 N N N 0 1.473 -1.323 -0.635
20 C10 C C10 S N N 0 2.493 -0.723 0.229
21 C18 C C18 N N N 0 3.836 -0.8 -0.451
22 O4 O O4 N N N 0 3.932 -1.307 -1.549
23 C11 C C11 N N N 0 2.549 -1.483 1.556
24 C12 C C12 N Y N 0 1.246 -1.303 2.292
25 C13 C C13 N Y N 0 1.086 -0.243 3.165
26 C17 C C17 N Y N 0 0.209 -2.195 2.091
27 C14 C C14 N Y N 0 -0.108 -0.078 3.841
28 C16 C C16 N Y N 0 -0.985 -2.03 2.766
29 C15 C C15 N Y N 0 -1.143 -0.973 3.643
30 N8 N N8 N N N 0 4.93 -0.307 0.161
31 C19 C C19 S N N 0 6.236 -0.382 -0.499
32 C27 C C27 N N N 0 6.863 -1.724 -0.222
33 O6 O O6 N N N 0 6.279 -2.534 0.458
34 C20 C C20 N N N 0 7.144 0.726 0.038
35 C21 C C21 N Y N 0 6.579 2.069 -0.347
36 C22 C C22 N Y N 0 6.948 2.657 -1.543
37 C26 C C26 N Y N 0 5.688 2.711 0.493
38 C23 C C23 N Y N 0 6.43 3.889 -1.895
39 C25 C C25 N Y N 0 5.169 3.942 0.139
40 C24 C C24 N Y N 0 5.543 4.533 -1.053
41 O5 O O5 N N N 0 8.07 -2.019 -0.73
42 H2 H H2 N N N 0 -8.253 3.388 2.272
43 H3 H H3 N N N 0 -6.597 3.303 2.54
44 H4 H H4 N N N 0 -5.275 1.862 1.306
45 H1 H H1 N N N 0 -5.639 -2.001 -2.895
46 H26 H H26 N N N 0 -2.255 -0.328 -0.382
47 H17 H H17 N N N 0 2.241 0.32 0.418
48 H5 H H5 N N N 0 -0.888 -2.644 -1.245
49 H6 H H6 N N N 0 -0.626 -1.358 -2.447
50 H25 H H25 N N N 0 1.726 -1.989 -1.293
51 H18 H H18 N N N 0 2.713 -2.543 1.361
52 H19 H H19 N N N 0 3.366 -1.094 2.163
53 H24 H H24 N N N 0 1.895 0.456 3.32
54 H20 H H20 N N N 0 0.333 -3.02 1.405
55 H23 H H23 N N N 0 -0.233 0.749 4.523
56 H21 H H21 N N N 0 -1.796 -2.726 2.609
57 H22 H H22 N N N 0 -2.076 -0.844 4.171
58 H16 H H16 N N N 0 4.854 0.098 1.039
59 H8 H H8 N N N 0 6.107 -0.257 -1.574
60 H9 H H9 N N N 0 7.202 0.654 1.124
61 H10 H H10 N N N 0 8.142 0.616 -0.387
62 H15 H H15 N N N 0 7.641 2.154 -2.201
63 H11 H H11 N N N 0 5.396 2.249 1.425
64 H14 H H14 N N N 0 6.719 4.349 -2.829
65 H12 H H12 N N N 0 4.473 4.443 0.795
66 H13 H H13 N N N 0 5.139 5.496 -1.329
67 H7 H H7 N N N 0 8.431 -2.892 -0.524



19M : Chemical Bonds

Total Number of Bonds: 70
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4 C18 O C doub 1.21 N N
2 C11 C12 C C sing 1.51 N N
3 C11 C10 C C sing 1.53 N N
4 C13 C12 C C doub 1.38 N Y
5 C13 C14 C C sing 1.38 N Y
6 C12 C17 C C sing 1.38 N Y
7 C14 C15 C C doub 1.38 N Y
8 C18 C10 C C sing 1.51 N N
9 C18 N8 C N sing 1.35 N N
10 C10 N7 C N sing 1.47 N N
11 C17 C16 C C doub 1.38 N Y
12 C15 C16 C C sing 1.38 N Y
13 O6 C27 O C doub 1.21 N N
14 N8 C19 N C sing 1.47 N N
15 C27 C19 C C sing 1.51 N N
16 C27 O5 C O sing 1.34 N N
17 C19 C20 C C sing 1.53 N N
18 N7 C9 N C sing 1.35 N N
19 C23 C22 C C doub 1.38 N Y
20 C23 C24 C C sing 1.38 N Y
21 C22 C21 C C sing 1.38 N Y
22 O3 C9 O C doub 1.21 N N
23 C9 C8 C C sing 1.51 N N
24 C24 C25 C C doub 1.38 N Y
25 C21 C20 C C sing 1.51 N N
26 C21 C26 C C doub 1.38 N Y
27 C25 C26 C C sing 1.38 N Y
28 C8 N6 C N sing 1.47 N N
29 N6 C7 N C sing 1.35 N N
30 C6 N5 C N doub 1.32 N Y
31 C6 C5 C C sing 1.4 N Y
32 N5 C3 N C sing 1.33 N Y
33 O1 C2 O C doub 1.22 N N
34 C7 C5 C C sing 1.48 N N
35 C7 O2 C O doub 1.21 N N
36 C5 N4 C N doub 1.33 N Y
37 C3 C2 C C sing 1.48 N N
38 C3 C4 C C doub 1.41 N Y
39 C2 N2 C N sing 1.34 N N
40 N4 C4 N C sing 1.32 N Y
41 C4 N3 C N sing 1.38 N N
42 N2 C1 N C doub 1.32 N N
43 N3 C1 N C sing 1.36 N N
44 C1 N1 C N sing 1.37 N N
45 C6 H1 C H sing 1.08 N N
46 N1 H2 N H sing 0.97 N N
47 N1 H3 N H sing 0.97 N N
48 C8 H5 C H sing 1.09 N N
49 C8 H6 C H sing 1.09 N N
50 O5 H7 O H sing 0.97 N N
51 C19 H8 C H sing 1.09 N N
52 C20 H9 C H sing 1.09 N N
53 C20 H10 C H sing 1.09 N N
54 C26 H11 C H sing 1.08 N N
55 C25 H12 C H sing 1.08 N N
56 C24 H13 C H sing 1.08 N N
57 C23 H14 C H sing 1.08 N N
58 C22 H15 C H sing 1.08 N N
59 N8 H16 N H sing 0.97 N N
60 C10 H17 C H sing 1.09 N N
61 C11 H18 C H sing 1.09 N N
62 C11 H19 C H sing 1.09 N N
63 C17 H20 C H sing 1.08 N N
64 C16 H21 C H sing 1.08 N N
65 C15 H22 C H sing 1.08 N N
66 C14 H23 C H sing 1.08 N N
67 C13 H24 C H sing 1.08 N N
68 N7 H25 N H sing 0.97 N N
69 N6 H26 N H sing 0.97 N N
70 N3 H4 N H sing 0.97 N N



19M : Used in PDB Entries

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