Chemical Components in the PDB

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B6B : Summary

Code

B6B

One-letter code

X

Molecule name

[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone

Formula

C17 H15 N5 O2

Formal charge

0

Molecular weight

321.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)N
Canonical SMILES CACTVS 3.385 COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)N

IUPAC InChI

InChI=1S/C17H15N5O2/c1-24-14-5-4-11(18)7-12(14)13-9-21-17(19)15(22-13)16(23)10-3-2-6-20-8-10/h2-9H,18H2,1H3,(H2,19,21)

IUPAC InChI key

WJYWQSXTQZIHBX-UHFFFAOYSA-N
B6B

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-19

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned



B6B : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 1.084 -2.689 1.881
2 OAP O O1 N N N 0 1.027 -1.388 1.292
3 CAV C C2 N Y N 0 2.13 -0.967 0.618
4 CAI C C3 N Y N 0 3.242 -1.788 0.525
5 CAH C C4 N Y N 0 4.364 -1.362 -0.159
6 CAR C C5 N Y N 0 4.384 -0.108 -0.758
7 NAB N N1 N N N 0 5.526 0.32 -1.445
8 CAL C C6 N Y N 0 3.277 0.721 -0.672
9 CAW C C7 N Y N 0 2.141 0.293 0.013
10 CAU C C8 N Y N 0 0.954 1.175 0.108
11 NAO N N2 N Y N 0 -0.26 0.673 -0.071
12 CAK C C9 N Y N 0 1.115 2.536 0.393
13 NAN N N3 N Y N 0 0.063 3.326 0.479
14 CAS C C10 N Y N 0 -1.157 2.832 0.296
15 NAC N N4 N N N 0 -2.26 3.66 0.386
16 CAX C C11 N Y N 0 -1.325 1.465 0.015
17 CAQ C C12 N N N 0 -2.678 0.91 -0.185
18 OAD O O2 N N N 0 -3.639 1.653 -0.23
19 CAT C C13 N Y N 0 -2.865 -0.549 -0.329
20 CAG C C14 N Y N 0 -4.151 -1.1 -0.387
21 CAE C C15 N Y N 0 -4.271 -2.471 -0.523
22 CAF C C16 N Y N 0 -3.128 -3.247 -0.596
23 NAM N N5 N Y N 0 -1.928 -2.701 -0.539
24 CAJ C C17 N Y N 0 -1.762 -1.401 -0.415
25 H1 H H1 N N N 0 1.253 -3.433 1.102
26 H2 H H2 N N N 0 1.9 -2.726 2.602
27 H3 H H3 N N N 0 0.142 -2.9 2.387
28 H4 H H4 N N N 0 3.232 -2.763 0.989
29 H5 H H5 N N N 0 5.228 -2.005 -0.228
30 H6 H H6 N N N 0 5.542 1.196 -1.86
31 H7 H H7 N N N 0 6.301 -0.26 -1.505
32 H8 H H8 N N N 0 3.293 1.696 -1.137
33 H9 H H9 N N N 0 2.105 2.941 0.542
34 H13 H H13 N N N 0 -5.247 -2.932 -0.571
35 H10 H H10 N N N 0 -2.153 4.621 0.303
36 H11 H H11 N N N 0 -3.141 3.281 0.533
37 H12 H H12 N N N 0 -5.027 -0.471 -0.327
38 H14 H H14 N N N 0 -3.219 -4.318 -0.702
39 H15 H H15 N N N 0 -0.763 -0.99 -0.372



B6B : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAM CAF N C doub 1.32 N Y
2 NAM CAJ N C sing 1.32 N Y
3 CAF CAE C C sing 1.38 N Y
4 CAJ CAT C C doub 1.4 N Y
5 NAB CAR N C sing 1.4 N N
6 CAE CAG C C doub 1.38 N Y
7 CAT CAG C C sing 1.4 N Y
8 CAT CAQ C C sing 1.48 N N
9 CAR CAL C C doub 1.39 N Y
10 CAR CAH C C sing 1.39 N Y
11 CAL CAW C C sing 1.39 N Y
12 CAQ OAD C O doub 1.22 N N
13 CAQ CAX C C sing 1.48 N N
14 CAH CAI C C doub 1.38 N Y
15 NAO CAX N C doub 1.33 N Y
16 NAO CAU N C sing 1.33 N Y
17 CAX CAS C C sing 1.41 N Y
18 CAW CAU C C sing 1.48 N N
19 CAW CAV C C doub 1.4 N Y
20 CAU CAK C C doub 1.4 N Y
21 CAS NAC C N sing 1.38 N N
22 CAS NAN C N doub 1.33 N Y
23 CAI CAV C C sing 1.39 N Y
24 CAV OAP C O sing 1.36 N N
25 CAK NAN C N sing 1.32 N Y
26 OAP CAA O C sing 1.43 N N
27 CAA H1 C H sing 1.09 N N
28 CAA H2 C H sing 1.09 N N
29 CAA H3 C H sing 1.09 N N
30 CAI H4 C H sing 1.08 N N
31 CAH H5 C H sing 1.08 N N
32 NAB H6 N H sing 0.97 N N
33 NAB H7 N H sing 0.97 N N
34 CAL H8 C H sing 1.08 N N
35 CAK H9 C H sing 1.08 N N
36 NAC H10 N H sing 0.97 N N
37 NAC H11 N H sing 0.97 N N
38 CAG H12 C H sing 1.08 N N
39 CAE H13 C H sing 1.08 N N
40 CAF H14 C H sing 1.08 N N
41 CAJ H15 C H sing 1.08 N N



B6B : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
B6B 6eil Open in New Window Bound ligand 3 1