Chemical Components in the PDB

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A1AKI : Summary

Code

A1AKI

One-letter code

X

Molecule name

(3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-bromophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)carbonylamino]propanoic acid

Formula

C17 H15 Br N4 O3

Formal charge

0

Molecular weight

403.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn2C
SMILES CACTVS 3.385 Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cn1)c(ccn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br
Canonical SMILES CACTVS 3.385 Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cn1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br

IUPAC InChI

InChI=1S/C17H15BrN4O3/c1-22-16-13(9-20-22)12(6-7-19-16)17(25)21-14(8-15(23)24)10-2-4-11(18)5-3-10/h2-7,9,14H,8H2,1H3,(H,21,25)(H,23,24)/t14-/m1/s1

IUPAC InChI key

HNXRGQKHEKNAON-CQSZACIVSA-N
A1AKI

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1AKI : Atoms of Molecule

Total Number of Atoms: 40
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 6.371 -0.561 -0.94
2 N3 N N2 N Y N 0 5.054 2.31 0.695
3 C4 C C1 N N N 0 2.047 -0.575 -0.09
4 C5 C C2 S N N 0 -0.286 -1.277 -0.086
5 C6 C C3 N N N 0 -0.338 -2.409 0.942
6 C7 C C4 N N N 0 -1.314 -3.461 0.483
7 C8 C C5 N Y N 0 -1.611 -0.559 -0.11
8 C10 C C6 N Y N 0 -3.747 -0.183 -1.125
9 C13 C C7 N Y N 0 -1.903 0.385 0.856
10 C15 C C8 N Y N 0 3.812 2.547 1.054
11 BR BR BR1 N N N 0 -5.708 1.652 -0.18
12 C11 C C9 N Y N 0 -4.042 0.758 -0.154
13 C9 C C10 N Y N 0 -2.532 -0.842 -1.102
14 C12 C C11 N Y N 0 -3.118 1.044 0.834
15 O2 O O1 N N N 0 -1.625 -4.486 1.291
16 O1 O O2 N N N 0 -1.817 -3.381 -0.613
17 N2 N N3 N N N 0 0.774 -0.334 0.279
18 O O O3 N N N 0 2.332 -1.618 -0.646
19 C3 C C12 N Y N 0 3.099 0.429 0.181
20 C14 C C13 N Y N 0 2.798 1.632 0.817
21 C16 C C14 N Y N 0 5.406 1.186 0.087
22 N N N4 N Y N 0 6.6 0.702 -0.381
23 C C C15 N N N 0 7.893 1.387 -0.308
24 C2 C C16 N Y N 0 4.44 0.199 -0.194
25 C1 C C17 N Y N 0 5.109 -0.865 -0.836
26 H H H1 N N N 0 -0.08 -1.692 -1.073
27 H7 H H2 N N N 0 0.653 -2.852 1.044
28 H6 H H3 N N N 0 -0.659 -2.011 1.905
29 H10 H H4 N N N 0 -4.468 -0.407 -1.897
30 H12 H H5 N N N 0 -1.181 0.609 1.628
31 H14 H H6 N N N 0 3.575 3.479 1.547
32 H9 H H7 N N N 0 -2.302 -1.577 -1.859
33 H11 H H8 N N N 0 -3.346 1.781 1.59
34 H8 H H9 N N N 0 -2.257 -5.136 0.953
35 H5 H H10 N N N 0 0.559 0.465 0.786
36 H13 H H11 N N N 0 1.785 1.849 1.122
37 H2 H H12 N N N 0 8.034 1.994 -1.203
38 H3 H H13 N N N 0 7.916 2.028 0.573
39 H1 H H14 N N N 0 8.692 0.649 -0.241
40 H4 H H15 N N N 0 4.65 -1.78 -1.184



A1AKI : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C N C N sing 1.47 N N
2 N N1 N N sing 1.4 N Y
3 N1 C1 N C doub 1.3 N Y
4 C1 C2 C C sing 1.41 N Y
5 C2 C3 C C doub 1.41 N Y
6 C3 C4 C C sing 1.48 N N
7 O C4 O C doub 1.22 N N
8 C4 N2 C N sing 1.35 N N
9 N2 C5 N C sing 1.46 N N
10 C6 C5 C C sing 1.53 N N
11 C7 C6 C C sing 1.51 N N
12 O1 C7 O C doub 1.21 N N
13 O2 C7 O C sing 1.34 N N
14 C5 C8 C C sing 1.51 N N
15 C8 C9 C C doub 1.38 N Y
16 C9 C10 C C sing 1.38 N Y
17 C10 C11 C C doub 1.38 N Y
18 C11 BR C BR sing 1.89 N N
19 C12 C11 C C sing 1.38 N Y
20 C13 C12 C C doub 1.38 N Y
21 C8 C13 C C sing 1.38 N Y
22 C14 C3 C C sing 1.39 N Y
23 C15 C14 C C doub 1.39 N Y
24 N3 C15 N C sing 1.31 N Y
25 C16 N3 C N doub 1.33 N Y
26 C2 C16 C C sing 1.41 N Y
27 N C16 N C sing 1.37 N Y
28 C5 H C H sing 1.09 N N
29 C6 H7 C H sing 1.09 N N
30 C6 H6 C H sing 1.09 N N
31 C10 H10 C H sing 1.08 N N
32 C13 H12 C H sing 1.08 N N
33 C15 H14 C H sing 1.08 N N
34 C9 H9 C H sing 1.08 N N
35 C12 H11 C H sing 1.08 N N
36 O2 H8 O H sing 0.97 N N
37 N2 H5 N H sing 0.97 N N
38 C14 H13 C H sing 1.08 N N
39 C H2 C H sing 1.09 N N
40 C H3 C H sing 1.09 N N
41 C H1 C H sing 1.09 N N
42 C1 H4 C H sing 1.08 N N



A1AKI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AKI 7gzf Open in New Window Bound ligand 1 1