Chemical Components in the PDB

pdbe.org/chem
spacer

H0Y : Summary

Code

H0Y

One-letter code

X

Molecule name

6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}pyridine-2-carboxylic acid
OpenEye OEToolkits 1.9.2 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

Formula

C23 H18 N4 O2 S

Formal charge

0

Molecular weight

414.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1nc(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4ccccc4s3)CCC5
SMILES CACTVS 3.385 OC(=O)c1cccc(n1)c2ccc3CCCC(=NNc4sc5ccccc5n4)c3c2
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5cccc(n5)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5cccc(n5)C(=O)O

IUPAC InChI

InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+

IUPAC InChI key

ZGERKAMDOWOUTN-NLRVBDNBSA-N
H0Y

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



H0Y : 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 C1 C C1 N Y N 0 5.035 3.192 -0.373
2 C12 C C12 N N N 0 -0.093 -2.648 0.178
3 C13 C C13 N N N 0 0.306 -4.091 0.403
4 C14 C C14 N N N 0 -0.56 -4.956 -0.522
5 C15 C C15 N N N 0 -2.025 -4.824 -0.113
6 C16 C C16 N Y N 0 -2.458 -3.384 -0.089
7 C17 C C17 N Y N 0 -1.536 -2.346 0.058
8 C18 C C18 N Y N 0 -1.967 -1.02 0.081
9 C19 C C19 N Y N 0 -3.323 -0.734 -0.037
10 C2 C C2 N Y N 0 6.257 2.554 -0.217
11 C20 C C20 N Y N 0 -4.238 -1.776 -0.188
12 C21 C C21 N Y N 0 -3.805 -3.086 -0.212
13 C22 C C22 N Y N 0 -3.794 0.673 -0.0090
14 C24 C C24 N Y N 0 -3.29 2.928 0.06
15 C25 C C25 N Y N 0 -4.642 3.267 0.047
16 C26 C C26 N Y N 0 -5.593 2.259 0.0020
17 C27 C C27 N Y N 0 -5.163 0.944 -0.029
18 C28 C C28 N N N 0 -2.267 3.997 0.108
19 C3 C C3 N Y N 0 6.301 1.191 -0.022
20 C4 C C4 N Y N 0 5.122 0.451 0.02
21 C5 C C5 N Y N 0 3.884 1.082 -0.135
22 C6 C C6 N Y N 0 3.864 2.479 -0.335
23 C8 C C8 N Y N 0 3.108 -1.024 0.121
24 H1 H H1 N N N 0 5.005 4.261 -0.526
25 H10 H H10 N N N 0 2.434 -2.941 0.356
26 H131 H H131 N N N 0 0.129 -4.368 1.443
27 H132 H H132 N N N 0 1.36 -4.227 0.158
28 H141 H H141 N N N 0 -0.252 -5.998 -0.44
29 H142 H H142 N N N 0 -0.439 -4.621 -1.552
30 H151 H H151 N N N 0 -2.158 -5.254 0.88
31 H152 H H152 N N N 0 -2.644 -5.372 -0.823
32 H18 H H18 N N N 0 -1.252 -0.219 0.193
33 H2 H H2 N N N 0 7.173 3.125 -0.249
34 H20 H H20 N N N 0 -5.291 -1.557 -0.285
35 H21 H H21 N N N 0 -4.522 -3.885 -0.328
36 H25 H H25 N N N 0 -4.945 4.304 0.073
37 H26 H H26 N N N 0 -6.647 2.495 -0.0070
38 H27 H H27 N N N 0 -5.879 0.136 -0.064
39 H3 H H3 N N N 0 7.253 0.696 0.1
40 H6 H H6 N N N 0 2.92 2.989 -0.458
41 H82 H H82 N N N 0 -0.328 4.41 0.156
42 N10 N N10 N N N 0 2.159 -2.023 0.211
43 N11 N N11 N N N 0 0.799 -1.709 0.094
44 N23 N N23 N Y N 0 -2.911 1.657 0.034
45 N7 N N7 N Y N 0 2.848 0.223 -0.074
46 O81 O O81 N N N 0 -2.607 5.163 0.131
47 O82 O O82 N N N 0 -0.959 3.677 0.125
48 S9 S S9 N Y N 0 4.844 -1.274 0.25



H0Y : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O82 C28 O C sing 1.35 N N
2 C28 O81 C O doub 1.21 N N
3 C28 C24 C C sing 1.48 N N
4 C24 N23 C N doub 1.33 N Y
5 C24 C25 C C sing 1.39 N Y
6 N23 C22 N C sing 1.32 N Y
7 C25 C26 C C doub 1.39 N Y
8 C26 C27 C C sing 1.38 N Y
9 C27 C22 C C doub 1.4 N Y
10 C22 C19 C C sing 1.48 N N
11 C19 C20 C C sing 1.39 N Y
12 C19 C18 C C doub 1.39 N Y
13 C20 C21 C C doub 1.38 N Y
14 C21 C16 C C sing 1.39 N Y
15 C16 C15 C C sing 1.5 N N
16 C16 C17 C C doub 1.4 N Y
17 C15 C14 C C sing 1.53 N N
18 C14 C13 C C sing 1.53 N N
19 C13 C12 C C sing 1.51 N N
20 C18 C17 C C sing 1.39 N Y
21 C17 C12 C C sing 1.48 N N
22 C12 N11 C N doub 1.3 E N
23 N11 N10 N N sing 1.4 N N
24 N10 C8 N C sing 1.38 N N
25 C8 S9 C S sing 1.76 N Y
26 C8 N7 C N doub 1.29 N Y
27 S9 C4 S C sing 1.76 N Y
28 C4 C3 C C sing 1.39 N Y
29 C4 C5 C C doub 1.4 N Y
30 C3 C2 C C doub 1.38 N Y
31 C2 C1 C C sing 1.39 N Y
32 N7 C5 N C sing 1.35 N Y
33 C5 C6 C C sing 1.41 N Y
34 C6 C1 C C doub 1.37 N Y
35 O82 H82 O H sing 0.97 N N
36 C25 H25 C H sing 1.08 N N
37 C26 H26 C H sing 1.08 N N
38 C27 H27 C H sing 1.08 N N
39 C20 H20 C H sing 1.08 N N
40 C18 H18 C H sing 1.08 N N
41 C21 H21 C H sing 1.08 N N
42 C15 H151 C H sing 1.09 N N
43 C15 H152 C H sing 1.09 N N
44 C14 H141 C H sing 1.09 N N
45 C14 H142 C H sing 1.09 N N
46 C13 H131 C H sing 1.09 N N
47 C13 H132 C H sing 1.09 N N
48 N10 H10 N H sing 0.97 N N
49 C3 H3 C H sing 1.08 N N
50 C2 H2 C H sing 1.08 N N
51 C1 H1 C H sing 1.08 N N
52 C6 H6 C H sing 1.08 N N



H0Y : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H0Y 3zln Open in New Window Bound ligand 1 1