Chemical Components in the PDB

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H1I : Summary

Code

H1I

One-letter code

X

Molecule name

N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[3-(5-{(1E)-1-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]ethyl}furan-2-yl)phenyl]sulfonyl}-6-phenylhexanamide
OpenEye OEToolkits 1.9.2 N-[3-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methyl-carbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenyl-hexanamide

Formula

C31 H30 N4 O4 S2

Formal charge

0

Molecular weight

586.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5
SMILES CACTVS 3.385 CC(=NNc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
SMILES OpenEye OEToolkits 1.9.2 CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5
Canonical SMILES CACTVS 3.385 C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
Canonical SMILES OpenEye OEToolkits 1.9.2 C/C(=N\Nc1nc2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5

IUPAC InChI

InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+

IUPAC InChI key

ZGVBPNIFKPDHBC-STKMKYKTSA-N
H1I

wwPDB Information

Atom count

71 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



H1I : Atoms of Molecule

Total Number of Atoms: 71
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 -10.297 -1.685 -0.725
2 C2 C C2 N Y N 0 -10.457 -1.033 0.489
3 C3 C C3 N Y N 0 -9.406 -0.332 1.038
4 C4 C C4 N Y N 0 -8.182 -0.274 0.378
5 C5 C C5 N Y N 0 -8.006 -0.926 -0.846
6 C6 C C6 N Y N 0 -9.097 -1.638 -1.389
7 N7 N N7 N Y N 0 -6.766 -0.771 -1.35
8 C8 C C8 N Y N 0 -5.923 -0.069 -0.671
9 S9 S S9 N Y N 0 -6.67 0.523 0.806
10 N10 N N10 N N N 0 -4.621 0.181 -1.05
11 N11 N N11 N N N 0 -3.79 0.959 -0.233
12 C12 C C12 N N N 0 -2.561 1.194 -0.591
13 C13 C C13 N N N 0 -2.031 0.63 -1.884
14 C14 C C14 N Y N 0 -1.693 2.008 0.263
15 C15 C C15 N Y N 0 -2.048 2.582 1.464
16 C16 C C16 N Y N 0 -0.919 3.266 1.934
17 C17 C C17 N Y N 0 0.071 3.086 1.015
18 O18 O O18 N Y N 0 -0.405 2.321 0.013
19 C19 C C19 N Y N 0 1.439 3.633 1.104
20 C20 C C20 N Y N 0 1.813 4.411 2.202
21 C21 C C21 N Y N 0 3.093 4.919 2.279
22 C22 C C22 N Y N 0 4.005 4.661 1.271
23 C23 C C23 N Y N 0 3.642 3.891 0.18
24 C24 C C24 N Y N 0 2.367 3.371 0.093
25 S25 S S25 N N N 0 4.812 3.568 -1.097
26 O25 O O25 N N N 0 4.059 3.273 -2.266
27 O26 O O26 N N N 0 5.772 4.613 -1.035
28 N26 N N26 N N N 0 5.609 2.175 -0.691
29 C27 C C27 N N N 0 4.94 1.007 -0.634
30 O27 O O27 N N N 0 3.753 0.976 -0.881
31 C28 C C28 N N N 0 5.666 -0.261 -0.264
32 C29 C C29 N N N 0 4.682 -1.433 -0.273
33 C30 C C30 N N N 0 5.419 -2.72 0.102
34 C31 C C31 N N N 0 4.436 -3.892 0.093
35 C32 C C32 N N N 0 5.173 -5.179 0.469
36 C33 C C33 N Y N 0 4.205 -6.334 0.459
37 C34 C C34 N Y N 0 4.006 -7.06 -0.7
38 C35 C C35 N Y N 0 3.117 -8.119 -0.709
39 C36 C C36 N Y N 0 2.428 -8.452 0.442
40 C37 C C37 N Y N 0 2.627 -7.727 1.602
41 C38 C C38 N Y N 0 3.519 -6.67 1.612
42 H1 H H1 N N N 0 -11.122 -2.237 -1.15
43 H2 H H2 N N N 0 -11.406 -1.076 1.003
44 H6 H H6 N N N 0 -8.987 -2.15 -2.334
45 H3 H H3 N N N 0 -9.533 0.174 1.984
46 H10 H H10 N N N 0 -4.28 -0.183 -1.883
47 H131 H H131 N N N 0 -2.21 1.341 -2.691
48 H132 H H132 N N N 0 -0.96 0.449 -1.79
49 H133 H H133 N N N 0 -2.54 -0.308 -2.107
50 H15 H H15 N N N 0 -3.01 2.517 1.949
51 H16 H H16 N N N 0 -0.846 3.83 2.853
52 H20 H H20 N N N 0 1.102 4.614 2.989
53 H24 H H24 N N N 0 2.086 2.766 -0.756
54 H21 H H21 N N N 0 3.384 5.521 3.128
55 H22 H H22 N N N 0 5.006 5.062 1.336
56 H26 H H26 N N N 0 6.559 2.2 -0.493
57 H281 H H281 N N N 0 6.461 -0.448 -0.985
58 H282 H H282 N N N 0 6.096 -0.156 0.732
59 H291 H H291 N N N 0 3.887 -1.246 0.448
60 H292 H H292 N N N 0 4.252 -1.538 -1.269
61 H301 H H301 N N N 0 6.214 -2.907 -0.619
62 H302 H H302 N N N 0 5.85 -2.615 1.098
63 H311 H H311 N N N 0 3.641 -3.705 0.814
64 H312 H H312 N N N 0 4.006 -3.997 -0.903
65 H321 H H321 N N N 0 5.968 -5.366 -0.253
66 H322 H H322 N N N 0 5.603 -5.074 1.464
67 H34 H H34 N N N 0 4.544 -6.8 -1.599
68 H38 H H38 N N N 0 3.678 -6.106 2.519
69 H35 H H35 N N N 0 2.961 -8.686 -1.615
70 H36 H H36 N N N 0 1.733 -9.279 0.436
71 H37 H H37 N N N 0 2.089 -7.986 2.501



H1I : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.3872635 N Y
2 C1 C6 C C doub 1.3722627 N Y
3 C2 C3 C C doub 1.3774625 N Y
4 C3 C4 C C sing 1.3918117 N Y
5 C4 C5 C C doub 1.3979471 N Y
6 C4 S9 C S sing 1.7619697 N Y
7 C5 C6 C C sing 1.4114085 N Y
8 C5 N7 C N sing 1.3474573 N Y
9 N7 C8 N C doub 1.2901527 N Y
10 C8 S9 C S sing 1.7578402 N Y
11 C8 N10 C N sing 1.3788927 N N
12 N10 N11 N N sing 1.4011902 N N
13 N11 C12 N C doub 1.3014722 E N
14 C12 C13 C C sing 1.5069323 N N
15 C12 C14 C C sing 1.4646965 N N
16 C14 C15 C C doub 1.3776436 N Y
17 C14 O18 C O sing 1.3488562 N Y
18 C15 C16 C C sing 1.4012127 N Y
19 C16 C17 C C doub 1.3627403 N Y
20 C17 O18 C O sing 1.3475181 N Y
21 C17 C19 C C sing 1.4759926 N N
22 C19 C20 C C sing 1.3966975 N Y
23 C19 C24 C C doub 1.3971217 N Y
24 C20 C21 C C doub 1.3792726 N Y
25 C21 C22 C C sing 1.3836083 N Y
26 C22 C23 C C doub 1.3838172 N Y
27 C23 C24 C C sing 1.3797079 N Y
28 C23 S25 C S sing 1.7618053 N N
29 S25 O25 S O doub 1.4214764 N N
30 S25 O26 S O doub 1.4203763 N N
31 S25 N26 S N sing 1.6554438 N N
32 N26 C27 N C sing 1.347232 N N
33 C27 O27 C O doub 1.2128228 N N
34 C27 C28 C C sing 1.5072491 N N
35 C28 C29 C C sing 1.5303336 N N
36 C29 C30 C C sing 1.5297592 N N
37 C30 C31 C C sing 1.5296909 N N
38 C31 C32 C C sing 1.5300046 N N
39 C32 C33 C C sing 1.5070332 N N
40 C33 C34 C C sing 1.3820122 N Y
41 C33 C38 C C doub 1.3830767 N Y
42 C34 C35 C C doub 1.3827085 N Y
43 C35 C36 C C sing 1.3821762 N Y
44 C36 C37 C C doub 1.3823262 N Y
45 C37 C38 C C sing 1.3831171 N Y
46 C1 H1 C H sing 1.0797935 N N
47 C2 H2 C H sing 1.0801139 N N
48 C6 H6 C H sing 1.0804023 N N
49 C3 H3 C H sing 1.0803152 N N
50 N10 H10 N H sing 0.9709099 N N
51 C13 H131 C H sing 1.0903261 N N
52 C13 H132 C H sing 1.0902468 N N
53 C13 H133 C H sing 1.0902541 N N
54 C15 H15 C H sing 1.0793025 N N
55 C16 H16 C H sing 1.080734 N N
56 C20 H20 C H sing 1.0798607 N N
57 C24 H24 C H sing 1.0797162 N N
58 C21 H21 C H sing 1.0806878 N N
59 C22 H22 C H sing 1.0802902 N N
60 N26 H26 N H sing 0.9707363 N N
61 C28 H281 C H sing 1.0894196 N N
62 C28 H282 C H sing 1.0899271 N N
63 C29 H291 C H sing 1.0894196 N N
64 C29 H292 C H sing 1.0899271 N N
65 C30 H301 C H sing 1.0894196 N N
66 C30 H302 C H sing 1.090322 N N
67 C31 H311 C H sing 1.0894196 N N
68 C31 H312 C H sing 1.0899271 N N
69 C32 H321 C H sing 1.0900817 N N
70 C32 H322 C H sing 1.0890133 N N
71 C34 H34 C H sing 1.0794652 N N
72 C38 H38 C H sing 1.0798268 N N
73 C35 H35 C H sing 1.0801208 N N
74 C36 H36 C H sing 1.0802732 N N
75 C37 H37 C H sing 1.0792247 N N



H1I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H1I 3zk6 Open in New Window Bound ligand 2 1