Chemical Components in the PDB

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0M6 : Summary

Code

0M6

One-letter code

X

Molecule name

N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide

Synonyms

SNJ-1715, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide
OpenEye OEToolkits 1.7.6 (2S)-N-[(2S)-1,4-bis(oxidanyl)butan-2-yl]-4-methyl-2-(phenylcarbamothioylamino)pentanamide

Formula

C17 H27 N3 O3 S

Formal charge

0

Molecular weight

353.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(Nc1ccccc1)NC(C(=O)NC(CCO)CO)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](NC(=S)Nc1ccccc1)C(=O)N[CH](CO)CCO
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(CCO)CO)NC(=S)Nc1ccccc1
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H](CO)CCO
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](CCO)CO)NC(=S)Nc1ccccc1

IUPAC InChI

InChI=1S/C17H27N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1

IUPAC InChI key

OXLJDYBAHYSQNA-GJZGRUSLSA-N
0M6

wwPDB Information

Atom count

51 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



0M6 : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAK C CAK N Y N 0 4.439 1.267 -0.37
2 CAI C CAI N Y N 0 5.668 1.528 -0.943
3 CAH C CAH N Y N 0 6.797 0.868 -0.493
4 CAJ C CAJ N Y N 0 6.699 -0.056 0.532
5 CAL C CAL N Y N 0 5.473 -0.321 1.109
6 CAV C CAV N Y N 0 4.337 0.34 0.66
7 NAP N NAP N N N 0 3.095 0.078 1.246
8 CAU C CAU N N N 0 2.003 -0.076 0.472
9 SAG S SAG N N N 0 2.159 -0.102 -1.233
10 N N N N N N 0 0.787 -0.209 1.039
11 CA C CA S N N 0 -0.384 -0.486 0.204
12 CB C CB N N N 0 -0.453 -1.984 -0.099
13 CG C CG N N N 0 -1.658 -2.268 -0.997
14 CD2 C CD2 N N N 0 -1.462 -1.577 -2.348
15 CD1 C CD1 N N N 0 -1.79 -3.777 -1.211
16 C C C N N N 0 -1.633 -0.064 0.935
17 O O O N N N 0 -1.623 0.039 2.143
18 NAQ N NAQ N N N 0 -2.761 0.2 0.246
19 CAZ C CAZ S N N 0 -3.938 0.727 0.941
20 CAX C CAX N N N 0 -4.744 -0.432 1.531
21 OAF O OAF N N N 0 -5.261 -1.24 0.471
22 CAN C CAN N N N 0 -4.809 1.503 -0.049
23 CAM C CAM N N N 0 -4.047 2.734 -0.545
24 OAE O OAE N N N 0 -4.861 3.458 -1.469
25 H1 H H1 N N N 0 3.559 1.786 -0.719
26 H2 H H2 N N N 0 5.748 2.249 -1.743
27 H3 H H3 N N N 0 7.757 1.074 -0.942
28 H4 H H4 N N N 0 7.582 -0.57 0.881
29 H5 H H5 N N N 0 5.397 -1.042 1.91
30 H6 H H6 N N N 0 3.019 0.007 2.211
31 H7 H H7 N N N 0 0.688 -0.122 2.0
32 H8 H H8 N N N 0 -0.305 0.071 -0.73
33 H9 H H9 N N N 0 0.461 -2.294 -0.607
34 H10 H H10 N N N 0 -0.555 -2.539 0.834
35 H11 H H11 N N N 0 -2.563 -1.888 -0.523
36 H12 H H12 N N N 0 -2.351 -1.72 -2.962
37 H13 H H13 N N N 0 -1.296 -0.511 -2.19
38 H14 H H14 N N N 0 -0.598 -2.008 -2.854
39 H15 H H15 N N N 0 -1.93 -4.27 -0.249
40 H16 H H16 N N N 0 -2.649 -3.98 -1.851
41 H17 H H17 N N N 0 -0.886 -4.158 -1.686
42 H18 H H18 N N N 0 -2.793 0.04 -0.711
43 H19 H H19 N N N 0 -3.618 1.393 1.743
44 H20 H H20 N N N 0 -4.098 -1.036 2.167
45 H21 H H21 N N N 0 -5.569 -0.036 2.122
46 H22 H H22 N N N 0 -5.784 -1.995 0.773
47 H23 H H23 N N N 0 -5.055 0.863 -0.896
48 H24 H H24 N N N 0 -5.727 1.82 0.446
49 H25 H H25 N N N 0 -3.8 3.374 0.302
50 H26 H H26 N N N 0 -3.128 2.417 -1.04
51 H27 H H27 N N N 0 -4.44 4.253 -1.825



0M6 : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CD2 CG C C sing 1.53 N N
2 CG CB C C sing 1.53 N N
3 CG CD1 C C sing 1.53 N N
4 CB CA C C sing 1.53 N N
5 CAH CAJ C C doub 1.38 N Y
6 CAH CAI C C sing 1.38 N Y
7 CAJ CAL C C sing 1.38 N Y
8 CAX OAF C O sing 1.43 N N
9 CAX CAZ C C sing 1.53 N N
10 O C O C doub 1.21 N N
11 CA C C C sing 1.51 N N
12 CA N C N sing 1.46 N N
13 CAI CAK C C doub 1.38 N Y
14 CAL CAV C C doub 1.39 N Y
15 C NAQ C N sing 1.35 N N
16 N CAU N C sing 1.35 N N
17 NAQ CAZ N C sing 1.46 N N
18 CAZ CAN C C sing 1.53 N N
19 CAK CAV C C sing 1.39 N Y
20 CAV NAP C N sing 1.4 N N
21 CAU NAP C N sing 1.35 N N
22 CAU SAG C S doub 1.71 N N
23 CAN CAM C C sing 1.53 N N
24 CAM OAE C O sing 1.43 N N
25 CAK H1 C H sing 1.08 N N
26 CAI H2 C H sing 1.08 N N
27 CAH H3 C H sing 1.08 N N
28 CAJ H4 C H sing 1.08 N N
29 CAL H5 C H sing 1.08 N N
30 NAP H6 N H sing 0.97 N N
31 N H7 N H sing 0.97 N N
32 CA H8 C H sing 1.09 N N
33 CB H9 C H sing 1.09 N N
34 CB H10 C H sing 1.09 N N
35 CG H11 C H sing 1.09 N N
36 CD2 H12 C H sing 1.09 N N
37 CD2 H13 C H sing 1.09 N N
38 CD2 H14 C H sing 1.09 N N
39 CD1 H15 C H sing 1.09 N N
40 CD1 H16 C H sing 1.09 N N
41 CD1 H17 C H sing 1.09 N N
42 NAQ H18 N H sing 0.97 N N
43 CAZ H19 C H sing 1.09 N N
44 CAX H20 C H sing 1.09 N N
45 CAX H21 C H sing 1.09 N N
46 OAF H22 O H sing 0.97 N N
47 CAN H23 C H sing 1.09 N N
48 CAN H24 C H sing 1.09 N N
49 CAM H25 C H sing 1.09 N N
50 CAM H26 C H sing 1.09 N N
51 OAE H27 O H sing 0.97 N N



0M6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0M6 2g8e Open in New Window Bound ligand 1 1