Chemical Components in the PDB

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GJ0 : Summary

Code

GJ0

One-letter code

X

Molecule name

(2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid

Synonyms

WAY-213613

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid

Formula

C16 H13 Br F2 N2 O4

Formal charge

0

Molecular weight

415.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CC(C(=O)O)N)Oc2cc(c(cc2Br)F)F
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)C[C@@H](C(=O)O)N)Oc2cc(c(cc2Br)F)F

IUPAC InChI

InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1

IUPAC InChI key

BNYDDAAZMBUFRG-ZDUSSCGKSA-N
GJ0

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-13

Last modified at

2022-06-17

Status

Released

Obsoleted

Not Assigned



GJ0 : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -1.572 1.042 -0.182
2 N12 N N1 N N N 0 -3.296 0.275 1.327
3 C2 C C2 N Y N 0 4.457 -2.247 -0.288
4 C3 C C3 N Y N 0 3.091 -2.401 -0.1
5 C5 C C4 N Y N 0 2.284 -1.288 0.053
6 C6 C C5 N Y N 0 2.842 -0.018 0.018
7 C8 C C6 N Y N 0 0.735 0.88 0.449
8 C9 C C7 N Y N 0 -0.238 1.242 -0.472
9 C11 C C8 N Y N 0 -1.942 0.479 1.033
10 C13 C C9 N N N 0 -4.186 0.112 0.329
11 C14 C C10 N N N 0 -5.659 0.027 0.638
12 C15 C C11 S N N 0 -6.443 -0.157 -0.662
13 C17 C C12 N N N 0 -7.902 -0.364 -0.344
14 C21 C C13 N Y N 0 -0.968 0.116 1.954
15 C22 C C14 N Y N 0 0.367 0.317 1.662
16 C23 C C15 N Y N 0 4.208 0.134 -0.17
17 C25 C C16 N Y N 0 5.014 -0.98 -0.317
18 F1 F F1 N N N 0 5.245 -3.334 -0.437
19 F4 F F2 N N N 0 2.549 -3.638 -0.067
20 N16 N N2 N N N 0 -6.29 1.04 -1.5
21 O7 O O1 N N N 0 2.049 1.077 0.162
22 O18 O O2 N N N 0 -8.337 -1.571 0.05
23 O19 O O3 N N N 0 -8.679 0.555 -0.444
24 O20 O O4 N N N 0 -3.802 0.032 -0.819
25 BR BR BR1 N N N 0 4.97 1.864 -0.219
26 H1 H H1 N N N 0 -2.33 1.328 -0.897
27 H2 H H2 N N N 0 -3.593 0.252 2.251
28 H3 H H3 N N N 0 1.221 -1.407 0.198
29 H4 H H4 N N N 0 0.05 1.68 -1.417
30 H5 H H5 N N N 0 -5.843 -0.822 1.297
31 H6 H H6 N N N 0 -5.98 0.945 1.13
32 H7 H H7 N N N 0 -6.061 -1.026 -1.198
33 H8 H H8 N N N 0 -1.255 -0.322 2.898
34 H9 H H9 N N N 0 1.124 0.035 2.379
35 H10 H H10 N N N 0 6.077 -0.862 -0.463
36 H11 H H11 N N N 0 -6.746 0.918 -2.392
37 H12 H H12 N N N 0 -6.638 1.86 -1.026
38 H14 H H14 N N N 0 -9.281 -1.656 0.243



GJ0 : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O19 C17 O C doub 1.21 N N
2 O18 C17 O C sing 1.34 N N
3 C17 C15 C C sing 1.51 N N
4 C15 N16 C N sing 1.47 N N
5 C15 C14 C C sing 1.53 N N
6 C14 C13 C C sing 1.51 N N
7 O20 C13 O C doub 1.21 N N
8 C13 N12 C N sing 1.35 N N
9 N12 C11 N C sing 1.4 N N
10 C10 C11 C C doub 1.39 N Y
11 C10 C9 C C sing 1.38 N Y
12 C11 C21 C C sing 1.39 N Y
13 C9 C8 C C doub 1.39 N Y
14 C21 C22 C C doub 1.38 N Y
15 C8 C22 C C sing 1.39 N Y
16 C8 O7 C O sing 1.36 N N
17 O7 C6 O C sing 1.36 N N
18 BR C23 BR C sing 1.89 N N
19 C6 C23 C C doub 1.39 N Y
20 C6 C5 C C sing 1.39 N Y
21 C23 C25 C C sing 1.38 N Y
22 C5 C3 C C doub 1.38 N Y
23 C25 C2 C C doub 1.38 N Y
24 C3 C2 C C sing 1.39 N Y
25 C3 F4 C F sing 1.35 N N
26 C2 F1 C F sing 1.35 N N
27 C10 H1 C H sing 1.08 N N
28 N12 H2 N H sing 0.97 N N
29 C5 H3 C H sing 1.08 N N
30 C9 H4 C H sing 1.08 N N
31 C14 H5 C H sing 1.09 N N
32 C14 H6 C H sing 1.09 N N
33 C15 H7 C H sing 1.09 N N
34 C21 H8 C H sing 1.08 N N
35 C22 H9 C H sing 1.08 N N
36 C25 H10 C H sing 1.08 N N
37 N16 H11 N H sing 1.01 N N
38 N16 H12 N H sing 1.01 N N
39 O18 H14 O H sing 0.97 N N



GJ0 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
GJ0 7vr7 Open in New Window Bound ligand 1 1
GJ0 7xr6 Open in New Window Bound ligand 3 1