Chemical Components in the PDB

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LM0 : Summary

Code

LM0

One-letter code

X

Molecule name

(3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
OpenEye OEToolkits 2.0.7 (3~{S})-~{N}',2-diethanoyl-3,4-dihydro-1~{H}-isoquinoline-3-carbohydrazide

Formula

C14 H17 N3 O3

Formal charge

0

Molecular weight

275.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)NNC(=O)C1Cc2ccccc2CN1C(C)=O
SMILES CACTVS 3.385 CC(=O)NNC(=O)[CH]1Cc2ccccc2CN1C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NNC(=O)C1Cc2ccccc2CN1C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C

IUPAC InChI

InChI=1S/C14H17N3O3/c1-9(18)15-16-14(20)13-7-11-5-3-4-6-12(11)8-17(13)10(2)19/h3-6,13H,7-8H2,1-2H3,(H,15,18)(H,16,20)/t13-/m0/s1

IUPAC InChI key

SATVLGDJXZFYJA-ZDUSSCGKSA-N
LM0

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



LM0 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -2.332 0.548 0.268
2 C4 C C1 N N N 0 1.002 1.085 -0.708
3 C5 C C2 N Y N 0 2.448 0.996 -0.296
4 C6 C C3 N Y N 0 2.942 -0.026 0.483
5 C7 C C4 N N N 0 2.064 -1.132 1.014
6 C8 C C5 N N N 0 0.151 -2.198 -0.095
7 C10 C C6 N Y N 0 4.291 -0.056 0.81
8 C13 C C7 N Y N 0 3.307 1.994 -0.741
9 C9 C C8 N N N 0 0.869 -3.521 -0.025
10 O2 O O1 N N N 0 -0.968 -2.139 -0.558
11 N2 N N2 N N N 0 0.753 -1.08 0.358
12 C3 C C9 S N N 0 0.122 0.242 0.214
13 C2 C C10 N N N 0 -1.249 0.09 -0.391
14 O1 O O2 N N N 0 -1.379 -0.446 -1.472
15 N N N3 N N N 0 -3.607 0.406 -0.295
16 C1 C C11 N N N 0 -4.69 0.86 0.367
17 O O O3 N N N 0 -4.56 1.391 1.45
18 C C C12 N N N 0 -6.061 0.707 -0.238
19 C11 C C13 N Y N 0 5.141 0.936 0.367
20 C12 C C14 N Y N 0 4.646 1.967 -0.41
21 H1 H H1 N N N 0 -2.228 0.973 1.134
22 H2 H H2 N N N 0 0.679 2.125 -0.659
23 H3 H H3 N N N 0 0.897 0.725 -1.731
24 H4 H H4 N N N 0 2.533 -2.095 0.812
25 H5 H H5 N N N 0 1.936 -1.008 2.089
26 H6 H H6 N N N 0 4.677 -0.862 1.416
27 H7 H H7 N N N 0 2.923 2.799 -1.351
28 H8 H H8 N N N 0 1.814 -3.395 0.505
29 H9 H H9 N N N 0 0.249 -4.243 0.506
30 H10 H H10 N N N 0 1.064 -3.882 -1.034
31 H11 H H11 N N N 0 0.044 0.721 1.19
32 H12 H H12 N N N 0 -3.71 -0.019 -1.161
33 H13 H H13 N N N 0 -5.978 0.211 -1.205
34 H14 H H14 N N N 0 -6.687 0.109 0.425
35 H15 H H15 N N N 0 -6.511 1.691 -0.372
36 H16 H H16 N N N 0 6.189 0.908 0.626
37 H17 H H17 N N N 0 5.305 2.748 -0.758



LM0 : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.51 N N
2 O2 C8 O C doub 1.21 N N
3 C8 N2 C N sing 1.35 N N
4 O1 C2 O C doub 1.21 N N
5 N2 C7 N C sing 1.47 N N
6 N2 C3 N C sing 1.47 N N
7 C7 C6 C C sing 1.51 N N
8 C10 C11 C C doub 1.38 N Y
9 C10 C6 C C sing 1.39 N Y
10 C2 N1 C N sing 1.35 N N
11 C2 C3 C C sing 1.51 N N
12 C11 C12 C C sing 1.38 N Y
13 C6 C5 C C doub 1.38 N Y
14 N1 N N N sing 1.4 N N
15 N C1 N C sing 1.35 N N
16 C3 C4 C C sing 1.53 N N
17 O C1 O C doub 1.21 N N
18 C1 C C C sing 1.51 N N
19 C12 C13 C C doub 1.38 N Y
20 C5 C13 C C sing 1.39 N Y
21 C5 C4 C C sing 1.51 N N
22 N1 H1 N H sing 0.97 N N
23 C4 H2 C H sing 1.09 N N
24 C4 H3 C H sing 1.09 N N
25 C7 H4 C H sing 1.09 N N
26 C7 H5 C H sing 1.09 N N
27 C10 H6 C H sing 1.08 N N
28 C13 H7 C H sing 1.08 N N
29 C9 H8 C H sing 1.09 N N
30 C9 H9 C H sing 1.09 N N
31 C9 H10 C H sing 1.09 N N
32 C3 H11 C H sing 1.09 N N
33 N H12 N H sing 0.97 N N
34 C H13 C H sing 1.09 N N
35 C H14 C H sing 1.09 N N
36 C H15 C H sing 1.09 N N
37 C11 H16 C H sing 1.08 N N
38 C12 H17 C H sing 1.08 N N



LM0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LM0 7gcp Open in New Window Bound ligand 1 1