Chemical Components in the PDB

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FJV : Summary

Code

FJV

One-letter code

X

Molecule name

4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine

Synonyms

5-(morpholin-4-yl)-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(morpholin-4-yl)-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
OpenEye OEToolkits 2.0.6 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine

Formula

C20 H25 N7 O S

Formal charge

0

Molecular weight

411.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1COCCN1c3c2CCCCc2c4c(n3)sc5c4nnnc5N6CCNCC6
SMILES CACTVS 3.385 C1CCc2c(C1)c(nc3sc4c(nnnc4c23)N5CCNCC5)N6CCOCC6
SMILES OpenEye OEToolkits 2.0.6 C1CCc2c(c3c4c(c(nnn4)N5CCNCC5)sc3nc2N6CCOCC6)C1
Canonical SMILES CACTVS 3.385 C1CCc2c(C1)c(nc3sc4c(nnnc4c23)N5CCNCC5)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCc2c(c3c4c(c(nnn4)N5CCNCC5)sc3nc2N6CCOCC6)C1

IUPAC InChI

InChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2

IUPAC InChI key

ZPVQONCMKZBGTB-UHFFFAOYSA-N
FJV

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



FJV : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAK C C1 N N N 0 -4.237 -1.567 -1.264
2 CAE C C2 N N N 0 -5.647 -2.163 -1.232
3 OAR O O1 N N N 0 -5.775 -3.009 -0.086
4 CAF C C3 N N N 0 -5.54 -2.338 1.154
5 CAL C C4 N N N 0 -4.129 -1.743 1.147
6 NBB N N1 N N N 0 -3.987 -0.844 -0.008
7 CAV C C5 N Y N 0 -2.736 -0.242 -0.02
8 NAP N N2 N Y N 0 -1.659 -0.992 -0.119
9 CAT C C6 N Y N 0 -2.643 1.153 0.068
10 CAG C C7 N N N 0 -3.918 1.947 0.164
11 CAA C C8 N N N 0 -3.633 3.358 0.676
12 CAB C C9 N N N 0 -2.505 3.962 -0.168
13 CAH C C10 N N N 0 -1.209 3.22 0.158
14 CAU C C11 N Y N 0 -1.416 1.733 0.06
15 CBA C C12 N Y N 0 -0.267 0.911 -0.045
16 CAX C C13 N Y N 0 -0.43 -0.464 -0.142
17 SAS S S1 N Y N 0 1.13 -1.265 -0.262
18 CAZ C C14 N Y N 0 2.013 0.246 -0.18
19 CAY C C15 N Y N 0 1.143 1.322 -0.076
20 NAO N N3 N Y N 0 1.674 2.558 -0.002
21 NAM N N4 N Y N 0 2.943 2.739 -0.027
22 CAI C C17 N N N 0 5.693 0.012 -0.308
23 NAN N N5 N Y N 0 3.791 1.781 -0.123
24 CAW C C16 N Y N 0 3.395 0.517 -0.212
25 NBC N N6 N N N 0 4.32 -0.511 -0.315
26 CAC C C18 N N N 0 6.677 -1.144 -0.502
27 NAQ N N7 N N N 0 6.488 -2.132 0.569
28 CAD C C19 N N N 0 5.114 -2.655 0.562
29 CAJ C C20 N N N 0 4.13 -1.499 0.757
30 H1 H H1 N N N 0 -3.505 -2.367 -1.375
31 H2 H H2 N N N 0 -4.152 -0.877 -2.104
32 H3 H H3 N N N 0 -6.381 -1.36 -1.175
33 H4 H H4 N N N 0 -5.815 -2.747 -2.137
34 H5 H H5 N N N 0 -6.271 -1.539 1.281
35 H6 H H6 N N N 0 -5.631 -3.049 1.976
36 H7 H H7 N N N 0 -3.966 -1.182 2.067
37 H8 H H8 N N N 0 -3.396 -2.546 1.075
38 H9 H H9 N N N 0 -4.379 2.009 -0.822
39 H10 H H10 N N N 0 -4.603 1.447 0.849
40 H11 H H11 N N N 0 -4.53 3.971 0.582
41 H12 H H12 N N N 0 -3.329 3.313 1.722
42 H13 H H13 N N N 0 -2.737 3.848 -1.227
43 H14 H H14 N N N 0 -2.393 5.02 0.071
44 H15 H H15 N N N 0 -0.433 3.523 -0.546
45 H16 H H16 N N N 0 -0.895 3.471 1.171
46 H17 H H17 N N N 0 5.812 0.731 -1.117
47 H18 H H18 N N N 0 5.891 0.501 0.646
48 H19 H H19 N N N 0 6.497 -1.616 -1.468
49 H20 H H20 N N N 0 7.698 -0.762 -0.469
50 H21 H H21 N N N 0 7.16 -2.88 0.495
51 H23 H H23 N N N 0 4.916 -3.144 -0.392
52 H24 H H24 N N N 0 4.995 -3.374 1.372
53 H25 H H25 N N N 0 4.31 -1.027 1.723
54 H26 H H26 N N N 0 3.109 -1.881 0.723



FJV : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAQ CAC N C sing 1.47 N N
2 NAQ CAD N C sing 1.47 N N
3 CAC CAI C C sing 1.53 N N
4 CAD CAJ C C sing 1.53 N N
5 CAI NBC C N sing 1.47 N N
6 CAJ NBC C N sing 1.47 N N
7 NBC CAW N C sing 1.39 N N
8 CAW NAN C N doub 1.33 N Y
9 CAW CAZ C C sing 1.41 N Y
10 NAN NAM N N sing 1.28 N Y
11 CAZ SAS C S sing 1.75 N Y
12 CAZ CAY C C doub 1.39 N Y
13 SAS CAX S C sing 1.76 N Y
14 NAM NAO N N doub 1.28 N Y
15 CAY NAO C N sing 1.35 N Y
16 CAY CBA C C sing 1.47 N Y
17 CAX CBA C C doub 1.39 N Y
18 CAX NAP C N sing 1.34 N Y
19 CBA CAU C C sing 1.42 N Y
20 NAP CAV N C doub 1.32 N Y
21 CAU CAH C C sing 1.5 N N
22 CAU CAT C C doub 1.36 N Y
23 CAF CAL C C sing 1.53 N N
24 CAF OAR C O sing 1.43 N N
25 CAL NBB C N sing 1.47 N N
26 CAV CAT C C sing 1.4 N Y
27 CAV NBB C N sing 1.39 N N
28 CAH CAB C C sing 1.53 N N
29 CAT CAG C C sing 1.51 N N
30 NBB CAK N C sing 1.47 N N
31 OAR CAE O C sing 1.43 N N
32 CAB CAA C C sing 1.53 N N
33 CAG CAA C C sing 1.53 N N
34 CAE CAK C C sing 1.53 N N
35 CAK H1 C H sing 1.09 N N
36 CAK H2 C H sing 1.09 N N
37 CAE H3 C H sing 1.09 N N
38 CAE H4 C H sing 1.09 N N
39 CAF H5 C H sing 1.09 N N
40 CAF H6 C H sing 1.09 N N
41 CAL H7 C H sing 1.09 N N
42 CAL H8 C H sing 1.09 N N
43 CAG H9 C H sing 1.09 N N
44 CAG H10 C H sing 1.09 N N
45 CAA H11 C H sing 1.09 N N
46 CAA H12 C H sing 1.09 N N
47 CAB H13 C H sing 1.09 N N
48 CAB H14 C H sing 1.09 N N
49 CAH H15 C H sing 1.09 N N
50 CAH H16 C H sing 1.09 N N
51 CAI H17 C H sing 1.09 N N
52 CAI H18 C H sing 1.09 N N
53 CAC H19 C H sing 1.09 N N
54 CAC H20 C H sing 1.09 N N
55 NAQ H21 N H sing 1.01 N N
56 CAD H23 C H sing 1.09 N N
57 CAD H24 C H sing 1.09 N N
58 CAJ H25 C H sing 1.09 N N
59 CAJ H26 C H sing 1.09 N N



FJV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FJV 6cxs Open in New Window Bound ligand 2 1