Chemical Components in the PDB

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0SZ : Summary

Code

0SZ

One-letter code

X

Molecule name

3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
OpenEye OEToolkits 1.7.6 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

Formula

C16 H15 N O4 S

Formal charge

0

Molecular weight

317.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
SMILES CACTVS 3.370 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)

IUPAC InChI key

ZGVIUMKHTXKKOX-UHFFFAOYSA-N
0SZ

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned



0SZ : 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 OAA O OAA N N N 0 5.585 1.818 -0.695
2 CAP C CAP N N N 0 4.388 1.675 -0.093
3 OAD O OAD N N N 0 3.938 2.576 0.584
4 CAQ C CAQ N Y N 0 3.624 0.421 -0.257
5 CAL C CAL N Y N 0 2.384 0.269 0.365
6 CAH C CAH N Y N 0 4.137 -0.615 -1.04
7 CAG C CAG N Y N 0 3.418 -1.783 -1.189
8 CAK C CAK N Y N 0 2.192 -1.929 -0.565
9 CAT C CAT N Y N 0 1.675 -0.904 0.207
10 SAV S SAV N N N 0 0.11 -1.098 0.992
11 OAB O OAB N N N 0 -0.102 -2.497 1.125
12 OAC O OAC N N N 0 0.1 -0.202 2.095
13 NAU N NAU N N N 0 -1.04 -0.549 -0.066
14 CAN C CAN N N N 0 -1.673 -1.45 -1.043
15 CAM C CAM N N N 0 -3.16 -1.542 -0.703
16 CAR C CAR N Y N 0 -3.743 -0.173 -0.473
17 CAI C CAI N Y N 0 -5.122 -0.034 -0.576
18 CAE C CAE N Y N 0 -5.721 1.191 -0.368
19 CAF C CAF N Y N 0 -4.946 2.291 -0.052
20 CAJ C CAJ N Y N 0 -3.576 2.157 0.049
21 CAS C CAS N Y N 0 -2.971 0.926 -0.167
22 CAO C CAO N N N 0 -1.473 0.852 -0.063
23 H1 H H1 N N N 0 6.048 2.656 -0.558
24 H2 H H2 N N N 0 1.98 1.069 0.968
25 H3 H H3 N N N 0 5.094 -0.503 -1.528
26 H4 H H4 N N N 0 3.814 -2.585 -1.794
27 H5 H H5 N N N 0 1.633 -2.845 -0.685
28 H6 H H6 N N N 0 -1.55 -1.049 -2.049
29 H7 H H7 N N N 0 -1.219 -2.439 -0.982
30 H8 H H8 N N N 0 -3.688 -2.022 -1.527
31 H9 H H9 N N N 0 -3.285 -2.141 0.199
32 H10 H H10 N N N 0 -5.729 -0.892 -0.822
33 H11 H H11 N N N 0 -6.793 1.29 -0.451
34 H12 H H12 N N N 0 -5.41 3.252 0.116
35 H13 H H13 N N N 0 -2.97 3.016 0.296
36 H14 H H14 N N N 0 -1.15 1.33 0.862
37 H15 H H15 N N N 0 -1.028 1.371 -0.913



0SZ : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CAP O C doub 1.2135197 N N
2 OAA CAP O C sing 1.347465 N N
3 CAP CAQ C C sing 1.4775344 N N
4 CAQ CAL C C doub 1.3955601 N Y
5 CAQ CAH C C sing 1.3962643 N Y
6 OAB SAV O S doub 1.4212086 N N
7 CAL CAT C C sing 1.3797007 N Y
8 CAH CAG C C doub 1.3796326 N Y
9 CAT SAV C S sing 1.7615578 N N
10 CAT CAK C C doub 1.383437 N Y
11 SAV OAC S O doub 1.4210999 N N
12 SAV NAU S N sing 1.6562805 N N
13 CAG CAK C C sing 1.3833901 N Y
14 NAU CAN N C sing 1.4720799 N N
15 NAU CAO N C sing 1.4663898 N N
16 CAN CAM C C sing 1.5281469 N N
17 CAO CAS C C sing 1.5034281 N N
18 CAM CAR C C sing 1.5056394 N N
19 CAS CAR C C doub 1.3774691 N Y
20 CAS CAJ C C sing 1.3885396 N Y
21 CAR CAI C C sing 1.3898097 N Y
22 CAJ CAF C C doub 1.380238 N Y
23 CAI CAE C C doub 1.3793803 N Y
24 CAF CAE C C sing 1.3822016 N Y
25 OAA H1 O H sing 0.96715146 N N
26 CAL H2 C H sing 1.0801967 N N
27 CAH H3 C H sing 1.0800635 N N
28 CAG H4 C H sing 1.0798357 N N
29 CAK H5 C H sing 1.0797856 N N
30 CAN H6 C H sing 1.0899385 N N
31 CAN H7 C H sing 1.0899348 N N
32 CAM H8 C H sing 1.0900276 N N
33 CAM H9 C H sing 1.0899678 N N
34 CAI H10 C H sing 1.0794114 N N
35 CAE H11 C H sing 1.0797565 N N
36 CAF H12 C H sing 1.0802968 N N
37 CAJ H13 C H sing 1.0798731 N N
38 CAO H14 C H sing 1.090155 N N
39 CAO H15 C H sing 1.090819 N N



0SZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SZ 4fam Open in New Window Bound ligand 2 1