Chemical Components in the PDB

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A1AEG : Summary

Code

A1AEG

One-letter code

X

Molecule name

(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid
OpenEye OEToolkits 2.0.7 2-[7-methoxy-2-[2-[(1~{S},3~{S})-3-(3-methoxy-2-methyl-5-nitro-phenyl)-1-methyl-5-oxidanylidene-1,3-dihydroimidazo[1,5-a]pyridin-2-yl]-2-oxidanylidene-ethoxy]quinolin-8-yl]ethanoic acid

Formula

C30 H28 N4 O9

Formal charge

0

Molecular weight

588.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1c(OC)ccc2ccc(nc21)OCC(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1C)[N+]([O-])=O
SMILES CACTVS 3.385 COc1cc(cc([CH]2N([CH](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC
Canonical SMILES CACTVS 3.385 COc1cc(cc([C@H]2N([C@@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC

IUPAC InChI

InChI=1S/C30H28N4O9/c1-16-20(12-19(34(39)40)13-24(16)42-4)30-32(17(2)22-6-5-7-26(35)33(22)30)27(36)15-43-25-11-9-18-8-10-23(41-3)21(14-28(37)38)29(18)31-25/h5-13,17,30H,14-15H2,1-4H3,(H,37,38)/t17-,30-/m0/s1

IUPAC InChI key

DVMANWDLYSAEPI-ZOKDDAQRSA-N
A1AEG

wwPDB Information

Atom count

71 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-07

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned



A1AEG : Atoms of Molecule

Total Number of Atoms: 71
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -3.88 -1.565 0.56
2 C5 C C2 N Y N 0 -4.495 -2.3 -0.437
3 C6 C C3 N Y N 0 -4.74 -1.724 -1.668
4 C7 C C4 N Y N 0 -4.369 -0.409 -1.905
5 C13 C C5 S N N 0 -2.855 0.549 1.422
6 C17 C C6 N N N 0 -2.316 4.086 1.006
7 C20 C C7 N N N 0 -4.503 2.499 1.404
8 C22 C C8 S N N 0 -0.948 1.872 1.081
9 C1 C C9 N N N 0 -3.353 1.757 -1.154
10 C16 C C10 N N N 0 -2.183 2.741 1.128
11 C18 C C11 N N N 0 -3.582 4.679 1.083
12 C19 C C12 N N N 0 -4.675 3.887 1.282
13 C2 C C13 N Y N 0 -3.752 0.326 -0.902
14 C25 C C14 N N N 0 -0.627 -0.617 1.298
15 C27 C C15 N N N 0 0.85 -0.513 1.017
16 C29 C C16 N Y N 0 2.809 -1.854 1.053
17 C3 C C17 N Y N 0 -3.514 -0.252 0.329
18 C30 C C18 N Y N 0 3.465 -3.07 1.277
19 C31 C C19 N Y N 0 4.809 -3.166 1.068
20 C32 C C20 N Y N 0 5.5 -2.02 0.628
21 C33 C C21 N Y N 0 6.884 -2.051 0.393
22 C34 C C22 N Y N 0 7.524 -0.929 -0.032
23 C35 C C23 N Y N 0 6.82 0.262 -0.24
24 C36 C C24 N Y N 0 5.464 0.325 -0.019
25 C37 C C25 N Y N 0 4.778 -0.819 0.42
26 C9 C C30 N N N 0 -5.248 -0.657 -4.1
27 C39 C C26 N N N 0 4.718 1.615 -0.246
28 C40 C C27 N N N 0 4.232 1.671 -1.671
29 C44 C C28 N N N 0 8.891 1.24 -0.876
30 C45 C C29 N N N 0 -0.257 2.018 -0.276
31 N10 N N1 N N N 1 -4.89 -3.703 -0.184
32 N15 N N2 N N N 0 -3.269 1.953 1.325
33 N24 N N3 N N N 0 -1.398 0.488 1.27
34 N38 N N4 N Y N 0 3.459 -0.786 0.642
35 O11 O O1 N N N 0 -5.432 -4.351 -1.062
36 O12 O O2 N N N -1 -4.674 -4.211 0.901
37 O21 O O3 N N N 0 -5.474 1.781 1.583
38 O26 O O4 N N N 0 -1.122 -1.695 1.55
39 O28 O O5 N N N 0 1.472 -1.776 1.26
40 O41 O O6 N N N 0 3.539 2.735 -2.103
41 O42 O O7 N N N 0 4.467 0.756 -2.425
42 O43 O O8 N N N 0 7.484 1.369 -0.665
43 O8 O O9 N N N 0 -4.609 0.159 -3.116
44 H1 H H1 N N N 0 -3.689 -2.017 1.523
45 H2 H H2 N N N 0 -5.221 -2.298 -2.447
46 H14 H H3 N N N 0 -3.14 0.148 2.394
47 H3 H H4 N N N 0 -1.442 4.701 0.849
48 H23 H H5 N N N 0 -0.263 2.155 1.88
49 H4 H H6 N N N 0 -2.267 1.825 -1.221
50 H5 H H7 N N N 0 -3.797 2.1 -2.088
51 H6 H H8 N N N 0 -3.705 2.382 -0.333
52 H7 H H9 N N N 0 -3.693 5.749 0.986
53 H8 H H10 N N N 0 -5.661 4.322 1.345
54 H9 H H11 N N N 0 1.003 -0.227 -0.023
55 H10 H H12 N N N 0 1.291 0.241 1.67
56 H11 H H13 N N N 0 2.908 -3.931 1.615
57 H12 H H14 N N N 0 5.331 -4.096 1.236
58 H13 H H15 N N N 0 7.439 -2.964 0.55
59 H15 H H16 N N N 0 8.589 -0.957 -0.212
60 H16 H H17 N N N 0 3.865 1.666 0.431
61 H17 H H18 N N N 0 5.384 2.458 -0.056
62 H18 H H19 N N N 0 9.297 2.194 -1.213
63 H19 H H20 N N N 0 9.374 0.949 0.057
64 H20 H H21 N N N 0 9.077 0.479 -1.634
65 H21 H H22 N N N 0 -0.274 3.064 -0.582
66 H22 H H23 N N N 0 0.776 1.679 -0.196
67 H24 H H24 N N N 0 -0.78 1.414 -1.017
68 H25 H H25 N N N 0 -4.629 -1.531 -4.304
69 H26 H H26 N N N 0 -6.221 -0.979 -3.729
70 H27 H H27 N N N 0 -5.38 -0.083 -5.017
71 H28 H H28 N N N 0 3.248 2.725 -3.025



A1AEG : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 O21 C20 O C doub 1.22 N N
3 C20 C19 C C sing 1.4 N N
4 C20 N15 C N sing 1.35 N N
5 C19 C18 C C doub 1.36 N N
6 C13 N15 C N sing 1.47 N N
7 C13 N24 C N sing 1.47 N N
8 C13 C3 C C sing 1.51 N N
9 O26 C25 O C doub 1.21 N N
10 N15 C16 N C sing 1.36 N N
11 C2 C3 C C doub 1.38 N Y
12 C2 C7 C C sing 1.39 N Y
13 O8 C7 O C sing 1.36 N N
14 O8 C9 O C sing 1.43 N N
15 C18 C17 C C sing 1.4 N N
16 C25 N24 C N sing 1.35 N N
17 C25 C27 C C sing 1.51 N N
18 N24 C22 N C sing 1.47 N N
19 C16 C17 C C doub 1.36 N N
20 C16 C22 C C sing 1.51 N N
21 C3 C4 C C sing 1.38 N Y
22 C27 O28 C O sing 1.43 N N
23 C22 C45 C C sing 1.53 N N
24 C7 C6 C C doub 1.39 N Y
25 O28 C29 O C sing 1.36 N N
26 C29 C30 C C doub 1.4 N Y
27 C29 N38 C N sing 1.32 N Y
28 C4 C5 C C doub 1.38 N Y
29 C30 C31 C C sing 1.36 N Y
30 C6 C5 C C sing 1.38 N Y
31 C5 N10 C N sing 1.48 N N
32 N38 C37 N C doub 1.34 N Y
33 C31 C32 C C doub 1.41 N Y
34 N10 O12 N O sing 1.22 N N
35 N10 O11 N O doub 1.22 N N
36 C37 C32 C C sing 1.42 N Y
37 C37 C36 C C sing 1.4 N Y
38 C32 C33 C C sing 1.4 N Y
39 C39 C36 C C sing 1.51 N N
40 C39 C40 C C sing 1.51 N N
41 C36 C35 C C doub 1.38 N Y
42 C40 O42 C O doub 1.21 N N
43 C40 O41 C O sing 1.34 N N
44 C33 C34 C C doub 1.36 N Y
45 C35 C34 C C sing 1.4 N Y
46 C35 O43 C O sing 1.36 N N
47 O43 C44 O C sing 1.43 N N
48 C4 H1 C H sing 1.08 N N
49 C6 H2 C H sing 1.08 N N
50 C13 H14 C H sing 1.09 N N
51 C17 H3 C H sing 1.08 N N
52 C22 H23 C H sing 1.09 N N
53 C1 H4 C H sing 1.09 N N
54 C1 H5 C H sing 1.09 N N
55 C1 H6 C H sing 1.09 N N
56 C18 H7 C H sing 1.08 N N
57 C19 H8 C H sing 1.08 N N
58 C27 H9 C H sing 1.09 N N
59 C27 H10 C H sing 1.09 N N
60 C30 H11 C H sing 1.08 N N
61 C31 H12 C H sing 1.08 N N
62 C33 H13 C H sing 1.08 N N
63 C34 H15 C H sing 1.08 N N
64 C39 H16 C H sing 1.09 N N
65 C39 H17 C H sing 1.09 N N
66 C44 H18 C H sing 1.09 N N
67 C44 H19 C H sing 1.09 N N
68 C44 H20 C H sing 1.09 N N
69 C45 H21 C H sing 1.09 N N
70 C45 H22 C H sing 1.09 N N
71 C45 H24 C H sing 1.09 N N
72 C9 H25 C H sing 1.09 N N
73 C9 H26 C H sing 1.09 N N
74 C9 H27 C H sing 1.09 N N
75 O41 H28 O H sing 0.97 N N



A1AEG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AEG 8vw4 Open in New Window Bound ligand 2 1