Chemical Components in the PDB

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JE9 : Summary

Code

JE9

One-letter code

X

Molecule name

3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-(hydroxymethyl)phenyl]carbamoyl]-3-ethanoyl-indolizin-7-yl] ~{N},~{N}-dimethylcarbamate

Formula

C27 H26 F N5 O5

Formal charge

0

Molecular weight

519.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)CO
Canonical SMILES CACTVS 3.385 CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)CO

IUPAC InChI

InChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)

IUPAC InChI key

UMURGYUDULFAPH-UHFFFAOYSA-N
JE9

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-26

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned



JE9 : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBE C C1 N N N 0 -9.509 1.045 0.419
2 CBF C C2 N N N 0 -8.502 2.195 0.355
3 CBD C C3 N N N 0 -8.533 1.142 -0.754
4 NBB N N1 N Y N 0 -7.433 0.175 -0.8
5 CBC C C4 N Y N 0 -6.247 0.296 -0.169
6 NBA N N2 N Y N 0 -7.433 -1.036 -1.502
7 CAZ C C5 N Y N 0 -6.285 -1.629 -1.307
8 CAX C C6 N Y N 0 -5.506 -0.811 -0.466
9 CAT C C7 N Y N 0 -4.13 -1.099 0.011
10 CAS C C8 N Y N 0 -3.133 -0.134 -0.108
11 FAY F F1 N N N 0 -3.414 1.068 -0.657
12 CAU C C9 N Y N 0 -3.834 -2.334 0.584
13 CAV C C10 N Y N 0 -2.554 -2.602 1.028
14 CBG C C11 N N N 0 -2.238 -3.939 1.647
15 OBH O O1 N N N 0 -1.819 -4.849 0.628
16 CAW C C12 N Y N 0 -1.562 -1.648 0.905
17 CAR C C13 N Y N 0 -1.848 -0.411 0.341
18 NAQ N N3 N N N 0 -0.841 0.555 0.223
19 CAO C C14 N N N 0 0.454 0.187 0.265
20 OAP O O2 N N N 0 0.751 -0.993 0.306
21 CAI C C15 N Y N 0 1.507 1.207 0.261
22 CAF C C16 N Y N 0 2.904 0.974 0.296
23 CAA C C17 N Y N 0 3.649 -0.206 0.341
24 CAH C C18 N Y N 0 1.32 2.592 0.217
25 CAG C C19 N Y N 0 2.572 3.183 0.23
26 CAJ C C20 N N N 0 2.827 4.566 0.197
27 OAL O O3 N N N 0 3.972 4.973 0.213
28 CAK C C21 N N N 0 1.68 5.542 0.14
29 NAE N N4 N Y N 0 3.535 2.184 0.279
30 CAD C C22 N Y N 0 4.895 2.253 0.306
31 NBI N N5 N N N 0 7.406 -2.569 -0.633
32 CAC C C23 N Y N 0 5.647 1.132 0.349
33 CAB C C24 N Y N 0 5.03 -0.132 0.368
34 OAM O O4 N N N 0 5.779 -1.262 0.412
35 CAN C C25 N N N 0 6.561 -1.52 -0.655
36 OBJ O O5 N N N 0 6.503 -0.807 -1.637
37 CBL C C26 N N N 0 8.256 -2.85 -1.793
38 CBK C C27 N N N 0 7.476 -3.429 0.551
39 H1 H H1 N N N 0 -9.334 0.262 1.157
40 H2 H H2 N N N 0 -10.556 1.281 0.224
41 H3 H H3 N N N 0 -8.885 3.187 0.118
42 H4 H H4 N N N 0 -7.664 2.169 1.051
43 H5 H H5 N N N 0 -8.936 1.441 -1.722
44 H6 H H6 N N N 0 -5.939 1.12 0.457
45 H7 H H7 N N N 0 -5.984 -2.581 -1.72
46 H8 H H8 N N N 0 -4.607 -3.083 0.682
47 H9 H H9 N N N 0 -1.44 -3.82 2.38
48 H10 H H10 N N N 0 -3.128 -4.33 2.141
49 H11 H H11 N N N 0 -1.599 -5.731 0.956
50 H12 H H12 N N N 0 -0.563 -1.862 1.254
51 H13 H H13 N N N 0 -1.077 1.49 0.112
52 H14 H H14 N N N 0 3.154 -1.166 0.355
53 H15 H H15 N N N 0 0.372 3.108 0.178
54 H16 H H16 N N N 0 1.049 5.412 1.019
55 H17 H H17 N N N 0 2.07 6.56 0.12
56 H18 H H18 N N N 0 1.093 5.36 -0.76
57 H19 H H19 N N N 0 5.38 3.218 0.291
58 H20 H H20 N N N 0 6.725 1.206 0.37
59 H21 H H21 N N N 0 9.202 -2.318 -1.687
60 H22 H H22 N N N 0 8.446 -3.921 -1.853
61 H23 H H23 N N N 0 7.752 -2.518 -2.701
62 H24 H H24 N N N 0 6.498 -3.875 0.734
63 H25 H H25 N N N 0 8.209 -4.218 0.385
64 H26 H H26 N N N 0 7.771 -2.834 1.416



JE9 : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBL NBI C N sing 1.47 N N
2 CBK NBI C N sing 1.47 N N
3 NBI CAN N C sing 1.35 N N
4 CAN OAM C O sing 1.35 N N
5 CAN OBJ C O doub 1.21 N N
6 OAM CAB O C sing 1.36 N N
7 CAB CAC C C sing 1.41 N Y
8 CAB CAA C C doub 1.38 N Y
9 CAC CAD C C doub 1.35 N Y
10 CAA CAF C C sing 1.4 N Y
11 CAD NAE C N sing 1.36 N Y
12 CAF NAE C N sing 1.36 N Y
13 CAF CAI C C doub 1.42 N Y
14 NAE CAG N C sing 1.39 N Y
15 OAP CAO O C doub 1.22 N N
16 CAI CAO C C sing 1.47 N N
17 CAI CAH C C sing 1.4 N Y
18 CAO NAQ C N sing 1.35 N N
19 CAG CAH C C doub 1.38 N Y
20 CAG CAJ C C sing 1.41 N N
21 OAL CAJ O C doub 1.22 N N
22 CAJ CAK C C sing 1.51 N N
23 NAQ CAR N C sing 1.4 N N
24 FAY CAS F C sing 1.35 N N
25 CAR CAS C C doub 1.39 N Y
26 CAR CAW C C sing 1.39 N Y
27 CAS CAT C C sing 1.39 N Y
28 CAW CAV C C doub 1.38 N Y
29 CAT CAX C C sing 1.48 N N
30 CAT CAU C C doub 1.39 N Y
31 CAZ CAX C C sing 1.41 N Y
32 CAZ NBA C N doub 1.31 N Y
33 OBH CBG O C sing 1.43 N N
34 CAX CBC C C doub 1.36 N Y
35 CBE CBD C C sing 1.53 N N
36 CBE CBF C C sing 1.53 N N
37 CAV CAU C C sing 1.38 N Y
38 CAV CBG C C sing 1.51 N N
39 NBA NBB N N sing 1.4 N Y
40 CBC NBB C N sing 1.35 N Y
41 NBB CBD N C sing 1.47 N N
42 CBD CBF C C sing 1.53 N N
43 CBE H1 C H sing 1.09 N N
44 CBE H2 C H sing 1.09 N N
45 CBF H3 C H sing 1.09 N N
46 CBF H4 C H sing 1.09 N N
47 CBD H5 C H sing 1.09 N N
48 CBC H6 C H sing 1.08 N N
49 CAZ H7 C H sing 1.08 N N
50 CAU H8 C H sing 1.08 N N
51 CBG H9 C H sing 1.09 N N
52 CBG H10 C H sing 1.09 N N
53 OBH H11 O H sing 0.97 N N
54 CAW H12 C H sing 1.08 N N
55 NAQ H13 N H sing 0.97 N N
56 CAA H14 C H sing 1.08 N N
57 CAH H15 C H sing 1.08 N N
58 CAK H16 C H sing 1.09 N N
59 CAK H17 C H sing 1.09 N N
60 CAK H18 C H sing 1.09 N N
61 CAD H19 C H sing 1.08 N N
62 CAC H20 C H sing 1.08 N N
63 CBL H21 C H sing 1.09 N N
64 CBL H22 C H sing 1.09 N N
65 CBL H23 C H sing 1.09 N N
66 CBK H24 C H sing 1.09 N N
67 CBK H25 C H sing 1.09 N N
68 CBK H26 C H sing 1.09 N N



JE9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JE9 7evj Open in New Window Bound ligand 1 1