Chemical Components in the PDB

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KT4 : Summary

Code

KT4

One-letter code

X

Molecule name

4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.7 4-[3-[2,4-bis(oxidanyl)phenyl]propylamino]isoindole-1,3-dione

Formula

C17 H16 N2 O4

Formal charge

0

Molecular weight

312.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O)O
SMILES CACTVS 3.385 Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O
Canonical SMILES CACTVS 3.385 Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O

IUPAC InChI

InChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)

IUPAC InChI key

VXZFLUMBYFLMPU-UHFFFAOYSA-N
KT4

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-13

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned



KT4 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 -5.616 -0.926 -0.034
2 C04 C C2 N N N 0 -3.53 -1.681 -0.004
3 C05 C C3 N Y N 0 -3.426 -0.213 0.038
4 C06 C C4 N Y N 0 -2.362 0.687 0.086
5 C08 C C5 N N N 0 0.058 1.175 0.155
6 C09 C C6 N N N 0 1.383 0.409 0.166
7 C10 C C7 N N N 0 2.546 1.402 0.219
8 C11 C C8 N Y N 0 3.85 0.648 0.229
9 C12 C C9 N Y N 0 4.472 0.361 1.429
10 C13 C C10 N Y N 0 5.668 -0.331 1.442
11 C14 C C11 N Y N 0 6.248 -0.738 0.249
12 C16 C C12 N Y N 0 5.627 -0.451 -0.956
13 C17 C C13 N Y N 0 4.423 0.237 -0.966
14 C19 C C14 N Y N 0 -2.623 2.059 0.117
15 C20 C C15 N Y N 0 -3.921 2.522 0.1
16 C21 C C16 N Y N 0 -4.988 1.634 0.055
17 C22 C C17 N Y N 0 -4.751 0.271 0.021
18 N03 N N1 N N N 0 -4.832 -2.019 -0.042
19 N07 N N2 N N N 0 -1.055 0.224 0.104
20 O01 O O1 N N N 0 -6.831 -0.924 -0.062
21 O15 O O2 N N N 0 7.426 -1.417 0.262
22 O18 O O3 N N N 0 3.811 0.52 -2.146
23 O23 O O4 N N N 0 -2.596 -2.459 -0.003
24 H1 H H1 N N N 0 -0.02 1.777 1.06
25 H2 H H2 N N N 0 0.021 1.825 -0.719
26 H3 H H3 N N N 0 1.42 -0.241 1.039
27 H4 H H4 N N N 0 1.461 -0.194 -0.739
28 H5 H H5 N N N 0 2.509 2.052 -0.655
29 H6 H H6 N N N 0 2.467 2.005 1.124
30 H7 H H7 N N N 0 4.023 0.677 2.359
31 H8 H H8 N N N 0 6.153 -0.554 2.381
32 H9 H H9 N N N 0 6.076 -0.767 -1.886
33 H10 H H10 N N N 0 -1.803 2.76 0.154
34 H11 H H11 N N N 0 -4.111 3.585 0.124
35 H12 H H12 N N N 0 -6.002 2.007 0.042
36 H13 H H13 N N N 0 -5.161 -2.931 -0.073
37 H14 H H14 N N N 0 -0.878 -0.73 0.082
38 H15 H H15 N N N 0 7.325 -2.378 0.312
39 H16 H H16 N N N 0 3.195 -0.164 -2.443



KT4 : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O15 C14 O C sing 1.36 N N
2 C16 C14 C C doub 1.39 N Y
3 C16 C17 C C sing 1.39 N Y
4 C14 C13 C C sing 1.39 N Y
5 O18 C17 O C sing 1.36 N N
6 C17 C11 C C doub 1.39 N Y
7 C13 C12 C C doub 1.38 N Y
8 C11 C12 C C sing 1.38 N Y
9 C11 C10 C C sing 1.51 N N
10 C10 C09 C C sing 1.53 N N
11 C09 C08 C C sing 1.53 N N
12 C08 N07 C N sing 1.46 N N
13 N07 C06 N C sing 1.39 N N
14 O23 C04 O C doub 1.22 N N
15 C06 C19 C C doub 1.4 N Y
16 C06 C05 C C sing 1.39 N Y
17 C04 C05 C C sing 1.47 N N
18 C04 N03 C N sing 1.35 N N
19 C19 C20 C C sing 1.38 N Y
20 C05 C22 C C doub 1.41 N Y
21 N03 C02 N C sing 1.35 N N
22 C20 C21 C C doub 1.39 N Y
23 C22 C02 C C sing 1.48 N N
24 C22 C21 C C sing 1.38 N Y
25 C02 O01 C O doub 1.22 N N
26 C08 H1 C H sing 1.09 N N
27 C08 H2 C H sing 1.09 N N
28 C09 H3 C H sing 1.09 N N
29 C09 H4 C H sing 1.09 N N
30 C10 H5 C H sing 1.09 N N
31 C10 H6 C H sing 1.09 N N
32 C12 H7 C H sing 1.08 N N
33 C13 H8 C H sing 1.08 N N
34 C16 H9 C H sing 1.08 N N
35 C19 H10 C H sing 1.08 N N
36 C20 H11 C H sing 1.08 N N
37 C21 H12 C H sing 1.08 N N
38 N03 H13 N H sing 0.97 N N
39 N07 H14 N H sing 0.97 N N
40 O15 H15 O H sing 0.97 N N
41 O18 H16 O H sing 0.97 N N



KT4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KT4 6nll Open in New Window Bound ligand 12 1