Chemical Components in the PDB

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0SL : Summary

Code

0SL

One-letter code

X

Molecule name

(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 (3R)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid

Formula

C16 H17 N O4 S

Formal charge

0

Molecular weight

319.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc1ccccc1cc2)N3CCCC(C(=O)O)C3
SMILES CACTVS 3.370 OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)S(=O)(=O)N3CCCC(C3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)S(=O)(=O)N3CCC[C@H](C3)C(=O)O

IUPAC InChI

InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1

IUPAC InChI key

KTQWWYGLWQVHDM-CQSZACIVSA-N
0SL

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-23

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned



0SL : 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 CAE C CAE N Y N 0 5.788 -0.951 -1.035
2 CAF C CAF N Y N 0 5.547 0.382 -1.366
3 CAG C CAG N Y N 0 1.5 -1.203 1.068
4 CAH C CAH N Y N 0 4.863 -1.682 -0.356
5 CAI C CAI N Y N 0 4.38 0.99 -1.019
6 CAJ C CAJ N Y N 0 2.667 -1.812 0.721
7 CAK C CAK N Y N 0 2.184 0.86 0.058
8 CAL C CAL N N N 0 -2.926 2.031 -1.244
9 CAM C CAM N N N 0 -3.788 0.78 -1.426
10 CAN C CAN N N N 0 -1.456 1.618 -1.112
11 CAO C CAO N N N 0 -2.191 -0.556 -0.051
12 CAP C CAP N N N 0 -4.524 -1.332 -0.36
13 CAQ C CAQ N Y N 0 1.259 0.129 0.738
14 CAR C CAR N Y N 0 3.646 -1.089 0.019
15 CAS C CAS N Y N 0 3.401 0.267 -0.317
16 CAT C CAT R N N 0 -3.651 -0.115 -0.197
17 H1 H H1 N N N 0 1.985 1.893 -0.187
18 H10 H H10 N N N 0 -0.85 2.495 -0.884
19 H11 H H11 N N N 0 -1.115 1.171 -2.046
20 H12 H H12 N N N 0 -3.237 2.559 -0.343
21 H13 H H13 N N N 0 -3.044 2.684 -2.109
22 H14 H H14 N N N 0 -4.832 1.072 -1.545
23 H15 H H15 N N N 0 -3.46 0.238 -2.314
24 H16 H H16 N N N 0 -3.958 0.438 0.691
25 H17 H H17 N N N 0 -6.369 -2.0 -0.613
26 H2 H H2 N N N 0 4.208 2.023 -1.282
27 H3 H H3 N N N 0 6.298 0.94 -1.905
28 H4 H H4 N N N 0 6.722 -1.41 -1.322
29 H5 H H5 N N N 0 5.063 -2.714 -0.107
30 H6 H H6 N N N 0 2.839 -2.845 0.984
31 H7 H H7 N N N 0 0.749 -1.761 1.608
32 H8 H H8 N N N 0 -1.913 -1.185 -0.897
33 H9 H H9 N N N 0 -2.067 -1.115 0.876
34 NAU N NAU N N N 0 -1.336 0.638 -0.024
35 OAA O OAA N N N 0 -5.85 -1.191 -0.511
36 OAB O OAB N N N 0 -0.75 0.132 2.319
37 OAC O OAC N N N 0 -0.02 2.279 1.267
38 OAD O OAD N N N 0 -4.031 -2.435 -0.355
39 SAV S SAV N N N 0 -0.262 0.88 1.214



0SL : 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 OAD CAP O C doub 1.21 N N
2 CAM CAL C C sing 1.53 N N
3 CAM CAT C C sing 1.53 N N
4 CAL CAN C C sing 1.53 N N
5 CAP CAT C C sing 1.51 N N
6 CAP OAA C O sing 1.34 N N
7 CAT CAO C C sing 1.53 N N
8 CAN NAU C N sing 1.47 N N
9 CAO NAU C N sing 1.47 N N
10 CAE CAH C C doub 1.36 N Y
11 CAE CAF C C sing 1.39 N Y
12 NAU SAV N S sing 1.66 N N
13 CAH CAR C C sing 1.4 N Y
14 CAF CAI C C doub 1.36 N Y
15 CAR CAJ C C doub 1.4 N Y
16 CAR CAS C C sing 1.42 N Y
17 CAI CAS C C sing 1.4 N Y
18 CAJ CAG C C sing 1.36 N Y
19 CAS CAK C C doub 1.4 N Y
20 CAG CAQ C C doub 1.39 N Y
21 CAK CAQ C C sing 1.36 N Y
22 CAQ SAV C S sing 1.76 N N
23 SAV OAB S O doub 1.42 N N
24 SAV OAC S O doub 1.42 N N
25 CAK H1 C H sing 1.08 N N
26 CAI H2 C H sing 1.08 N N
27 CAF H3 C H sing 1.08 N N
28 CAE H4 C H sing 1.08 N N
29 CAH H5 C H sing 1.08 N N
30 CAJ H6 C H sing 1.08 N N
31 CAG H7 C H sing 1.08 N N
32 CAO H8 C H sing 1.09 N N
33 CAO H9 C H sing 1.09 N N
34 CAN H10 C H sing 1.09 N N
35 CAN H11 C H sing 1.09 N N
36 CAL H12 C H sing 1.09 N N
37 CAL H13 C H sing 1.09 N N
38 CAM H14 C H sing 1.09 N N
39 CAM H15 C H sing 1.09 N N
40 CAT H16 C H sing 1.09 N N
41 OAA H17 O H sing 0.97 N N



0SL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SL 4fa3 Open in New Window Bound ligand 1 1