Chemical Components in the PDB

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H52 : Summary

Code

H52

One-letter code

X

Molecule name

(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline
OpenEye OEToolkits 1.5.0 4-methyl-5-[[(1S,2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

Formula

C16 H21 N3 O2 S

Formal charge

0

Molecular weight

319.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
SMILES CACTVS 3.341 C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
SMILES OpenEye OEToolkits 1.5.0 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C
Canonical SMILES CACTVS 3.341 C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C

IUPAC InChI

InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1

IUPAC InChI key

AWDORCFLUJZUQS-ZDUSSCGKSA-N
H52

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



H52 : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 1.509 -1.008 -0.31
2 S5 S S5 N N N 0 0.58 0.056 -0.458
3 O2 O O2 N N N 0 0.916 1.433 -0.553
4 N21 N N21 N N N 0 -0.287 -0.29 -1.825
5 C22 C C22 S N N 0 -0.94 0.789 -2.534
6 C2M C C2M N N N 0 -1.312 1.894 -1.544
7 C23 C C23 N N N 0 0.007 1.364 -3.61
8 N24 N N24 N N N 0 0.149 0.46 -4.683
9 C25 C C25 N N N 0 0.8 -0.781 -4.279
10 C26 C C26 N N N 0 -0.242 -1.774 -3.817
11 C27 C C27 N N N 0 -0.371 -1.694 -2.282
12 C5 C C5 N Y N 0 -0.519 -0.074 0.911
13 C10 C C10 N Y N 0 -0.022 -0.05 2.221
14 C4 C C4 N Y N 0 1.349 0.088 2.501
15 CM C CM N N N 0 2.353 0.205 1.383
16 C9 C C9 N Y N 0 -0.922 -0.151 3.314
17 C8 C C8 N Y N 0 -2.296 -0.285 3.063
18 C7 C C7 N Y N 0 -2.744 -0.311 1.777
19 C6 C C6 N Y N 0 -1.86 -0.206 0.705
20 C1 C C1 N Y N 0 -0.402 -0.118 4.618
21 N2 N N2 N Y N 0 0.89 0.008 4.804
22 C3 C C3 N Y N 0 1.752 0.109 3.801
23 H22 H H22 N N N 0 -1.844 0.412 -3.012
24 H2M1 H 1H2M N N N 0 -2.082 2.53 -1.982
25 H2M2 H 2H2M N N N 0 -1.691 1.446 -0.625
26 H2M3 H 3H2M N N N 0 -0.43 2.494 -1.32
27 H231 H 1H23 N N N 0 -0.401 2.303 -3.984
28 H232 H 2H23 N N N 0 0.984 1.55 -3.166
29 H24 H H24 N N N 0 0.758 0.902 -5.355
30 H251 H 1H25 N N N 0 1.347 -1.196 -5.125
31 H252 H 2H25 N N N 0 1.494 -0.578 -3.463
32 H261 H 1H26 N N N 0 -1.202 -1.535 -4.277
33 H262 H 2H26 N N N 0 0.059 -2.781 -4.105
34 H271 H 1H27 N N N 0 -1.33 -2.113 -1.98
35 H272 H 2H27 N N N 0 0.432 -2.269 -1.824
36 HM1 H 1HM N N N 0 2.582 -0.786 0.994
37 HM2 H 2HM N N N 0 1.938 0.821 0.585
38 HM3 H 3HM N N N 0 3.266 0.667 1.761
39 H8 H H8 N N N 0 -2.994 -0.367 3.883
40 H7 H H7 N N N 0 -3.802 -0.414 1.584
41 H6 H H6 N N N 0 -2.243 -0.229 -0.304
42 H1 H H1 N N N 0 -1.065 -0.197 5.467
43 H3 H H3 N N N 0 2.804 0.211 4.023



H52 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 S5 O S doub 1.42 N N
2 S5 O2 S O doub 1.42 N N
3 S5 N21 S N sing 1.66 N N
4 S5 C5 S C sing 1.76 N N
5 N21 C22 N C sing 1.45 N N
6 N21 C27 N C sing 1.48 N N
7 C22 C2M C C sing 1.53 N N
8 C22 C23 C C sing 1.54 N N
9 C22 H22 C H sing 1.09 N N
10 C2M H2M1 C H sing 1.09 N N
11 C2M H2M2 C H sing 1.09 N N
12 C2M H2M3 C H sing 1.09 N N
13 C23 N24 C N sing 1.41 N N
14 C23 H231 C H sing 1.09 N N
15 C23 H232 C H sing 1.09 N N
16 N24 C25 N C sing 1.46 N N
17 N24 H24 N H sing 1.01 N N
18 C25 C26 C C sing 1.51 N N
19 C25 H251 C H sing 1.09 N N
20 C25 H252 C H sing 1.09 N N
21 C26 C27 C C sing 1.54 N N
22 C26 H261 C H sing 1.09 N N
23 C26 H262 C H sing 1.09 N N
24 C27 H271 C H sing 1.09 N N
25 C27 H272 C H sing 1.09 N N
26 C5 C10 C C doub 1.4 N Y
27 C5 C6 C C sing 1.36 N Y
28 C10 C4 C C sing 1.41 N Y
29 C10 C9 C C sing 1.42 N Y
30 C4 CM C C sing 1.51 N N
31 C4 C3 C C doub 1.36 N Y
32 CM HM1 C H sing 1.09 N N
33 CM HM2 C H sing 1.09 N N
34 CM HM3 C H sing 1.09 N N
35 C9 C8 C C doub 1.4 N Y
36 C9 C1 C C sing 1.4 N Y
37 C8 C7 C C sing 1.36 N Y
38 C8 H8 C H sing 1.08 N N
39 C7 C6 C C doub 1.39 N Y
40 C7 H7 C H sing 1.08 N N
41 C6 H6 C H sing 1.08 N N
42 C1 N2 C N doub 1.31 N Y
43 C1 H1 C H sing 1.08 N N
44 N2 C3 N C sing 1.33 N Y
45 C3 H3 C H sing 1.08 N N



H52 : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
H52 1q8u Open in New Window Bound ligand 2 1
H52 2gnh Open in New Window Bound ligand 2 1
H52 2gnl Open in New Window Bound ligand 1 1
H52 3d9v Open in New Window Bound ligand 2 1
H52 4f1t Open in New Window Bound ligand 2 1
H52 5m6v Open in New Window Bound ligand 1 1