Chemical Components in the PDB

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SF2 : Summary

Code

SF2

One-letter code

X

Molecule name

5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-1-(3-methoxybenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.5.0 5-chloro-1-[(3-methoxyphenyl)methyl]-3-phenylsulfanyl-indole-2-carboxylic acid

Formula

C23 H18 Cl N O3 S

Formal charge

0

Molecular weight

423.912 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4cccc(OC)c4
SMILES CACTVS 3.341 COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl
Canonical SMILES CACTVS 3.341 COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl

IUPAC InChI

InChI=1S/C23H18ClNO3S/c1-28-17-7-5-6-15(12-17)14-25-20-11-10-16(24)13-19(20)22(21(25)23(26)27)29-18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,27)

IUPAC InChI key

NCLZXEPMARCQOX-UHFFFAOYSA-N
SF2

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



SF2 : Atoms of Molecule

Total Number of Atoms: 47
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 -5.942 0.566 1.786
2 OAR O OAR N N N 0 -5.069 0.492 0.658
3 CAH C CAH N Y N 0 -3.287 -2.533 1.614
4 CAW C CAW N Y N 0 -4.194 -0.548 0.623
5 CAO C CAO N Y N 0 -3.313 -0.678 -0.441
6 CAJ C CAJ N Y N 0 -4.177 -1.477 1.653
7 CAI C CAI N Y N 0 -2.414 -2.664 0.55
8 CAV C CAV N Y N 0 -2.425 -1.736 -0.475
9 CAQ C CAQ N N N 0 -1.467 -1.878 -1.63
10 NBC N NBC N Y N 0 -0.225 -1.164 -1.326
11 CAZ C CAZ N Y N 0 0.022 0.17 -1.626
12 CAT C CAT N N N 0 -0.881 1.05 -2.268
13 OAB O OAB N N N 0 -2.1 0.61 -2.645
14 OAC O OAC N N N 0 -0.557 2.204 -2.482
15 CBB C CBB N Y N 0 0.868 -1.712 -0.696
16 CAN C CAN N Y N 0 1.13 -2.985 -0.193
17 CAM C CAM N Y N 0 2.343 -3.251 0.401
18 CAU C CAU N Y N 0 3.313 -2.261 0.506
19 CLAD CL CLAD N N N 0 4.835 -2.623 1.26
20 CAP C CAP N Y N 0 3.079 -1.006 0.02
21 CBA C CBA N Y N 0 1.854 -0.714 -0.587
22 CAY C CAY N Y N 0 1.293 0.498 -1.192
23 SAS S SAS N N N 0 2.083 2.066 -1.336
24 CAX C CAX N Y N 0 1.576 2.805 0.181
25 CAK C CAK N Y N 0 0.771 2.097 1.065
26 CAF C CAF N Y N 0 0.375 2.679 2.253
27 CAE C CAE N Y N 0 0.778 3.965 2.563
28 CAG C CAG N Y N 0 1.579 4.673 1.684
29 CAL C CAL N Y N 0 1.984 4.095 0.498
30 HAA1 H 1HAA N N N 0 -6.587 1.44 1.69
31 HAA2 H 2HAA N N N 0 -6.555 -0.334 1.831
32 HAA3 H 3HAA N N N 0 -5.352 0.65 2.699
33 HAO H HAO N N N 0 -3.322 0.046 -1.242
34 HAJ H HAJ N N N 0 -4.859 -1.375 2.484
35 HAH H HAH N N N 0 -3.273 -3.256 2.416
36 HAI H HAI N N N 0 -1.718 -3.49 0.522
37 HAQ1 H 1HAQ N N N 0 -1.249 -2.934 -1.792
38 HAQ2 H 2HAQ N N N 0 -1.918 -1.458 -2.529
39 HOAB H HOAB N N N 0 -2.645 1.283 -3.076
40 HAN H HAN N N N 0 0.383 -3.761 -0.269
41 HAM H HAM N N N 0 2.543 -4.239 0.79
42 HAP H HAP N N N 0 3.837 -0.242 0.105
43 HAK H HAK N N N 0 0.455 1.093 0.823
44 HAF H HAF N N N 0 -0.25 2.129 2.941
45 HAE H HAE N N N 0 0.467 4.418 3.492
46 HAG H HAG N N N 0 1.891 5.677 1.929
47 HAL H HAL N N N 0 2.614 4.646 -0.185



SF2 : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA OAR C O sing 1.43 N N
2 CAA HAA1 C H sing 1.09 N N
3 CAA HAA2 C H sing 1.09 N N
4 CAA HAA3 C H sing 1.09 N N
5 OAR CAW O C sing 1.36 N N
6 CAW CAJ C C sing 1.39 N Y
7 CAW CAO C C doub 1.39 N Y
8 CAO CAV C C sing 1.38 N Y
9 CAO HAO C H sing 1.08 N N
10 CAJ CAH C C doub 1.38 N Y
11 CAJ HAJ C H sing 1.08 N N
12 CAH CAI C C sing 1.38 N Y
13 CAH HAH C H sing 1.08 N N
14 CAI CAV C C doub 1.38 N Y
15 CAI HAI C H sing 1.08 N N
16 CAV CAQ C C sing 1.51 N N
17 CAQ NBC C N sing 1.46 N N
18 CAQ HAQ1 C H sing 1.09 N N
19 CAQ HAQ2 C H sing 1.09 N N
20 NBC CBB N C sing 1.38 N Y
21 NBC CAZ N C sing 1.39 N Y
22 CAZ CAY C C doub 1.38 N Y
23 CAZ CAT C C sing 1.41 N N
24 CAT OAC C O doub 1.22 N N
25 CAT OAB C O sing 1.35 N N
26 OAB HOAB O H sing 0.97 N N
27 CBB CAN C C sing 1.39 N Y
28 CBB CBA C C doub 1.41 N Y
29 CAN CAM C C doub 1.38 N Y
30 CAN HAN C H sing 1.08 N N
31 CAM CAU C C sing 1.39 N Y
32 CAM HAM C H sing 1.08 N N
33 CAU CLAD C CL sing 1.74 N N
34 CAU CAP C C doub 1.37 N Y
35 CAP CBA C C sing 1.4 N Y
36 CAP HAP C H sing 1.08 N N
37 CBA CAY C C sing 1.47 N Y
38 CAY SAS C S sing 1.76 N N
39 SAS CAX S C sing 1.76 N N
40 CAX CAL C C doub 1.39 N Y
41 CAX CAK C C sing 1.39 N Y
42 CAK CAF C C doub 1.38 N Y
43 CAK HAK C H sing 1.08 N N
44 CAF CAE C C sing 1.38 N Y
45 CAF HAF C H sing 1.08 N N
46 CAE CAG C C doub 1.38 N Y
47 CAE HAE C H sing 1.08 N N
48 CAG CAL C C sing 1.38 N Y
49 CAG HAG C H sing 1.08 N N
50 CAL HAL C H sing 1.08 N N



SF2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SF2 2q6r Open in New Window Bound ligand 2 1