Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Z62 : Summary

Code

Z62

One-letter code

X

Molecule name

[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
OpenEye OEToolkits 1.7.0 [4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone

Formula

C13 H12 N4 O3 S

Formal charge

0

Molecular weight

304.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC\C=C
SMILES CACTVS 3.370 Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N
Canonical SMILES CACTVS 3.370 Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N

IUPAC InChI

InChI=1S/C13H12N4O3S/c1-2-6-15-13-16-12(14)11(21-13)10(18)8-4-3-5-9(7-8)17(19)20/h2-5,7H,1,6,14H2,(H,15,16)

IUPAC InChI key

LDOOUPSIRAPDLT-UHFFFAOYSA-N
Z62

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-25

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned



Z62 : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 2.895 -1.177 -0.018
2 C2 C C2 N Y N 0 1.733 -1.765 0.145
3 N3 N N3 N N N 0 1.594 -3.13 0.335
4 C4 C C4 N Y N 0 0.66 -0.892 0.109
5 C5 C C5 N N N 0 -0.696 -1.237 0.255
6 C6 C C6 N Y N 0 -1.725 -0.176 0.336
7 C7 C C7 N Y N 0 -3.031 -0.433 -0.082
8 C8 C C8 N Y N 0 -3.985 0.56 -0.004
9 C9 C C9 N Y N 0 -3.65 1.808 0.489
10 C10 C C10 N Y N 0 -2.356 2.069 0.906
11 C11 C C11 N Y N 0 -1.394 1.083 0.838
12 O12 O O12 N N N 0 -1.024 -2.41 0.313
13 S13 S S13 N Y N 0 1.298 0.729 -0.15
14 C14 C C14 N Y N 0 2.892 0.114 -0.187
15 N15 N N15 N N N 0 4.021 0.88 -0.37
16 C16 C C16 N N N 0 5.341 0.247 -0.383
17 C17 C C17 N N N 0 6.4 1.298 -0.598
18 C18 C C18 N N N 0 7.388 1.416 0.254
19 N19 N N19 N N N 1 -5.371 0.29 -0.448
20 O20 O O20 N N N 0 -5.668 -0.809 -0.882
21 O21 O O21 N N N -1 -6.215 1.165 -0.379
22 HN3 H HN3 N N N 0 2.379 -3.7 0.352
23 HN3A H HN3A N N N 0 0.711 -3.517 0.451
24 H7 H H7 N N N 0 -3.294 -1.407 -0.468
25 H9 H H9 N N N 0 -4.4 2.583 0.549
26 H10 H H10 N N N 0 -2.101 3.046 1.29
27 H11 H H11 N N N 0 -0.386 1.286 1.168
28 HN15 H HN15 N N N 0 3.941 1.84 -0.489
29 H16 H H16 N N N 0 5.514 -0.254 0.57
30 H16A H H16A N N N 0 5.386 -0.484 -1.191
31 H17 H H17 N N N 0 6.344 1.953 -1.454
32 H18 H H18 N N N 0 7.444 0.76 1.11
33 H18A H H18A N N N 0 8.147 2.169 0.1



Z62 : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.31 N Y
2 N1 C14 N C doub 1.3 N Y
3 C2 N3 C N sing 1.39 N N
4 C2 C4 C C doub 1.38 N Y
5 N3 HN3 N H sing 0.97 N N
6 N3 HN3A N H sing 0.97 N N
7 C4 C5 C C sing 1.41 N N
8 C4 S13 C S sing 1.76 N Y
9 C5 C6 C C sing 1.48 N N
10 C5 O12 C O doub 1.22 N N
11 C6 C7 C C doub 1.4 N Y
12 C6 C11 C C sing 1.4 N Y
13 C7 C8 C C sing 1.38 N Y
14 C7 H7 C H sing 1.08 N N
15 C8 C9 C C doub 1.38 N Y
16 C8 N19 C N sing 1.48 N N
17 C9 C10 C C sing 1.38 N Y
18 C9 H9 C H sing 1.08 N N
19 C10 C11 C C doub 1.38 N Y
20 C10 H10 C H sing 1.08 N N
21 C11 H11 C H sing 1.08 N N
22 S13 C14 S C sing 1.71 N Y
23 C14 N15 C N sing 1.38 N N
24 N15 C16 N C sing 1.46 N N
25 N15 HN15 N H sing 0.97 N N
26 C16 C17 C C sing 1.51 N N
27 C16 H16 C H sing 1.09 N N
28 C16 H16A C H sing 1.09 N N
29 C17 C18 C C doub 1.31 N N
30 C17 H17 C H sing 1.08 N N
31 C18 H18 C H sing 1.08 N N
32 C18 H18A C H sing 1.08 N N
33 N19 O20 N O doub 1.22 N N
34 N19 O21 N O sing 1.22 N N



Z62 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Z62 3r8v Open in New Window Bound ligand 1 1