Chemical Components in the PDB

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6SI : Summary

Code

6SI

One-letter code

X

Molecule name

(3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 azanyl-[[2-[2-[[(3~{S})-1-(iminomethyl)pyrrolidin-3-yl]carbonylamino]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxidanylidene-ethyl]amino]azanium

Formula

C14 H23 N8 O2 S

Formal charge

1

Molecular weight

367.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[CH]3CCN(C3)C=N)sc2C1
SMILES OpenEye OEToolkits 2.0.7 C1CN(Cc2c1nc(s2)NC(=O)C3CCN(C3)C=N)C(=O)CN[NH2+]N
Canonical SMILES CACTVS 3.385 N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[C@H]3CCN(C3)C=N)sc2C1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C/N1CC[C@@H](C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)CN[NH2+]N

IUPAC InChI

InChI=1S/C14H22N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h8-9,15,17,20H,1-7,16H2,(H,18,19,24)/p+1/b15-8+/t9-/m0/s1

IUPAC InChI key

SIHVOGFUBUCGRF-HVIDBACLSA-O
6SI

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-02

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



6SI : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 2.458 -1.337 -0.454
2 C2 C C1 N N N 0 -3.312 2.587 -0.338
3 C3 C C2 N N N 0 -2.165 2.645 0.674
4 C4 C C3 N Y N 0 -1.126 1.595 0.311
5 C5 C C4 N Y N 0 0.911 0.657 0.365
6 C6 C C5 N N N 0 2.971 -0.512 0.272
7 C7 C C6 S N N 0 4.419 -0.652 0.666
8 C8 C C7 N N N 0 5.05 -1.918 0.027
9 C9 C C8 N N N 0 6.546 -1.552 -0.06
10 C10 C C9 N N N 0 7.799 0.643 -0.075
11 C11 C C10 N N N 0 5.277 0.474 0.036
12 C13 C C11 N N N 0 -2.731 0.266 -1.133
13 N6 N N1 N N N 0 6.639 -0.085 -0.036
14 N7 N N2 N N N 0 8.94 0.037 -0.139
15 N5 N N3 N N N 0 2.246 0.528 0.728
16 N4 N N4 N Y N 0 0.129 1.613 0.745
17 S1 S S1 N Y N 0 0.063 -0.426 -0.649
18 C12 C C12 N Y N 0 -1.393 0.547 -0.487
19 N3 N N5 N N N 0 -3.713 1.185 -0.531
20 C1 C C13 N N N 0 -4.938 0.755 -0.169
21 O O O2 N N N 0 -5.73 1.529 0.325
22 C C C14 N N N 0 -5.322 -0.687 -0.378
23 N2 N N6 N N N 0 -6.696 -0.901 0.095
24 N1 N N7 N N N 1 -7.102 -2.284 -0.092
25 N N N8 N N N 0 -6.869 -3.027 1.136
26 H1 H H1 N N N 0 -4.16 3.16 0.038
27 H2 H H2 N N N 0 -2.981 3.006 -1.289
28 H3 H H3 N N N 0 -1.708 3.634 0.65
29 H4 H H4 N N N 0 -2.552 2.445 1.673
30 H5 H H5 N N N 0 4.528 -0.666 1.75
31 H9 H H9 N N N 0 6.968 -1.934 -0.99
32 H6 H H6 N N N 0 4.902 -2.787 0.668
33 H7 H H7 N N N 0 4.637 -2.095 -0.966
34 H8 H H8 N N N 0 7.081 -1.971 0.792
35 H10 H H10 N N N 0 7.761 1.722 -0.053
36 H11 H H11 N N N 0 4.912 0.715 -0.962
37 H12 H H12 N N N 0 5.263 1.361 0.67
38 H13 H H13 N N N 0 -2.668 0.443 -2.206
39 H14 H H14 N N N 0 -3.024 -0.766 -0.944
40 H15 H H15 N N N 0 9.762 0.552 -0.167
41 H16 H H16 N N N 0 2.657 1.188 1.309
42 H17 H H17 N N N 0 -5.261 -0.929 -1.439
43 H18 H H18 N N N 0 -4.642 -1.329 0.181
44 H19 H H19 N N N 0 -7.144 -3.993 1.033
45 H23 H H23 N N N 0 -5.905 -2.954 1.426
46 H22 H H22 N N N 0 -7.338 -0.271 -0.363
47 H21 H H21 N N N 0 -8.083 -2.319 -0.325
48 H20 H H20 N N N 0 -6.564 -2.695 -0.84



6SI : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N2 N1 N N sing 1.45 N N
2 N2 C N C sing 1.47 N N
3 N1 N N N sing 1.45 N N
4 C C1 C C sing 1.51 N N
5 C1 O C O doub 1.21 N N
6 C1 N3 C N sing 1.35 N N
7 C2 N3 C N sing 1.47 N N
8 C2 C3 C C sing 1.53 N N
9 N3 C13 N C sing 1.47 N N
10 C3 C4 C C sing 1.52 N N
11 C13 C12 C C sing 1.51 N N
12 C4 C12 C C doub 1.34 N Y
13 C4 N4 C N sing 1.33 N Y
14 C12 S1 C S sing 1.76 N Y
15 N4 C5 N C doub 1.29 N Y
16 S1 C5 S C sing 1.71 N Y
17 C5 N5 C N sing 1.39 N N
18 N5 C6 N C sing 1.35 N N
19 C6 O1 C O doub 1.21 N N
20 C6 C7 C C sing 1.51 N N
21 C7 C8 C C sing 1.55 N N
22 C7 C11 C C sing 1.55 N N
23 C8 C9 C C sing 1.54 N N
24 C9 N6 C N sing 1.47 N N
25 C11 N6 C N sing 1.47 N N
26 N6 C10 N C sing 1.37 N N
27 C10 N7 C N doub 1.29 N N
28 C2 H1 C H sing 1.09 N N
29 C2 H2 C H sing 1.09 N N
30 C3 H3 C H sing 1.09 N N
31 C3 H4 C H sing 1.09 N N
32 C7 H5 C H sing 1.09 N N
33 C8 H6 C H sing 1.09 N N
34 C8 H7 C H sing 1.09 N N
35 C9 H8 C H sing 1.09 N N
36 C9 H9 C H sing 1.09 N N
37 C10 H10 C H sing 1.08 N N
38 C11 H11 C H sing 1.09 N N
39 C11 H12 C H sing 1.09 N N
40 C13 H13 C H sing 1.09 N N
41 C13 H14 C H sing 1.09 N N
42 N7 H15 N H sing 0.97 N N
43 N5 H16 N H sing 0.97 N N
44 C H17 C H sing 1.09 N N
45 C H18 C H sing 1.09 N N
46 N H19 N H sing 1.01 N N
47 N H23 N H sing 1.01 N N
48 N2 H22 N H sing 1.01 N N
49 N1 H21 N H sing 1.01 N N
50 N1 H20 N H sing 1.01 N N



6SI : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
6SI 7pa2 Open in New Window Bound ligand 1 1
6SI 7pa3 Open in New Window Bound ligand 1 1