Chemical Components in the PDB

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10H : Summary

Code

10H

One-letter code

X

Molecule name

1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 1.7.6 1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3H-pyrrol-2-one

Formula

C16 H20 N2 O3 S

Formal charge

0

Molecular weight

320.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3
SMILES CACTVS 3.370 C[CH]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
SMILES OpenEye OEToolkits 1.7.6 CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O
Canonical SMILES CACTVS 3.370 C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCCCN1S(=O)(=O)c2ccc(cc2)N3C=CCC3=O

IUPAC InChI

InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1

IUPAC InChI key

MCVNUKURBWEELF-CYBMUJFWSA-N
10H

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-21

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned



10H : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 -2.428 -2.225 0.063
2 CAS C CAS R N N 0 -2.954 -1.083 0.936
3 CAM C CAM N N N 0 -4.455 -1.271 1.177
4 CAI C CAI N N N 0 -5.002 -0.057 1.931
5 CAJ C CAJ N N N 0 -4.803 1.203 1.086
6 CAO C CAO N N N 0 -3.306 1.419 0.844
7 NAU N NAU N N N 0 -2.742 0.199 0.25
8 SAV S SAV N N N 0 -1.884 0.267 -1.165
9 OAC O OAC N N N 0 -2.133 -0.956 -1.844
10 OAD O OAD N N N 0 -2.151 1.541 -1.734
11 CAR C CAR N Y N 0 -0.174 0.261 -0.739
12 CAH C CAH N Y N 0 0.541 -0.922 -0.773
13 CAF C CAF N Y N 0 1.881 -0.93 -0.44
14 CAG C CAG N Y N 0 0.451 1.44 -0.378
15 CAE C CAE N Y N 0 1.791 1.439 -0.044
16 CAQ C CAQ N Y N 0 2.51 0.251 -0.071
17 NAT N NAT N N N 0 3.869 0.247 0.267
18 CAN C CAN N N N 0 4.582 1.372 0.642
19 CAK C CAK N N N 0 5.843 1.103 0.909
20 CAL C CAL N N N 0 6.023 -0.385 0.693
21 CAP C CAP N N N 0 4.645 -0.856 0.273
22 OAB O OAB N N N 0 4.311 -1.988 -0.0060
23 H1 H H1 N N N 0 -1.398 -2.015 -0.227
24 H2 H H2 N N N 0 -2.464 -3.158 0.625
25 H3 H H3 N N N 0 -3.046 -2.314 -0.83
26 H4 H H4 N N N 0 -2.426 -1.079 1.89
27 H5 H H5 N N N 0 -4.968 -1.367 0.22
28 H6 H H6 N N N 0 -4.618 -2.172 1.769
29 H7 H H7 N N N 0 -6.065 -0.2 2.126
30 H8 H H8 N N N 0 -4.471 0.052 2.877
31 H9 H H9 N N N 0 -5.313 1.084 0.13
32 H10 H H10 N N N 0 -5.214 2.063 1.614
33 H11 H H11 N N N 0 -3.163 2.257 0.162
34 H12 H H12 N N N 0 -2.808 1.628 1.791
35 H13 H H13 N N N 0 0.051 -1.84 -1.06
36 H14 H H14 N N N 0 2.439 -1.854 -0.467
37 H15 H H15 N N N 0 -0.109 2.364 -0.357
38 H16 H H16 N N N 0 2.279 2.36 0.238
39 H17 H H17 N N N 0 4.152 2.361 0.707
40 H18 H H18 N N N 0 6.601 1.807 1.221
41 H19 H H19 N N N 0 6.751 -0.579 -0.094
42 H20 H H20 N N N 0 6.326 -0.868 1.623



10H : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAL CAP C C sing 1.52 N N
2 CAL CAK C C sing 1.51 N N
3 OAB CAP O C doub 1.21 N N
4 CAP NAT C N sing 1.35 N N
5 CAK CAN C C doub 1.32 N N
6 NAT CAN N C sing 1.38 N N
7 NAT CAQ N C sing 1.4 N N
8 CAA CAS C C sing 1.53 N N
9 CAI CAM C C sing 1.53 N N
10 CAI CAJ C C sing 1.53 N N
11 CAQ CAE C C doub 1.39 N Y
12 CAQ CAF C C sing 1.39 N Y
13 CAE CAG C C sing 1.38 N Y
14 CAM CAS C C sing 1.53 N N
15 CAF CAH C C doub 1.38 N Y
16 CAJ CAO C C sing 1.53 N N
17 CAS NAU C N sing 1.47 N N
18 CAO NAU C N sing 1.47 N N
19 CAG CAR C C doub 1.38 N Y
20 NAU SAV N S sing 1.66 N N
21 CAH CAR C C sing 1.38 N Y
22 CAR SAV C S sing 1.76 N N
23 SAV OAC S O doub 1.42 N N
24 SAV OAD S O doub 1.42 N N
25 CAA H1 C H sing 1.09 N N
26 CAA H2 C H sing 1.09 N N
27 CAA H3 C H sing 1.09 N N
28 CAS H4 C H sing 1.09 N N
29 CAM H5 C H sing 1.09 N N
30 CAM H6 C H sing 1.09 N N
31 CAI H7 C H sing 1.09 N N
32 CAI H8 C H sing 1.09 N N
33 CAJ H9 C H sing 1.09 N N
34 CAJ H10 C H sing 1.09 N N
35 CAO H11 C H sing 1.09 N N
36 CAO H12 C H sing 1.09 N N
37 CAH H13 C H sing 1.08 N N
38 CAF H14 C H sing 1.08 N N
39 CAG H15 C H sing 1.08 N N
40 CAE H16 C H sing 1.08 N N
41 CAN H17 C H sing 1.08 N N
42 CAK H18 C H sing 1.08 N N
43 CAL H19 C H sing 1.09 N N
44 CAL H20 C H sing 1.09 N N



10H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
10H 4h7c Open in New Window Bound ligand 1 1