Chemical Components in the PDB

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FG3 : Summary

Code

FG3

One-letter code

X

Molecule name

(5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
OpenEye OEToolkits 1.6.1 2-[5-methoxy-2-[(5-methylpyridin-2-yl)sulfonylcarbamoyl]indol-1-yl]ethanoic acid

Formula

C18 H17 N3 O6 S

Formal charge

0

Molecular weight

403.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(c1ncc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
SMILES CACTVS 3.352 COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
Canonical SMILES CACTVS 3.352 COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC

IUPAC InChI

InChI=1S/C18H17N3O6S/c1-11-3-6-16(19-9-11)28(25,26)20-18(24)15-8-12-7-13(27-2)4-5-14(12)21(15)10-17(22)23/h3-9H,10H2,1-2H3,(H,20,24)(H,22,23)

IUPAC InChI key

MOZJRLFDFCKFFT-UHFFFAOYSA-N
FG3

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



FG3 : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -1.501 3.119 0.53
2 N N N N Y N 0 -1.686 0.7 0.506
3 O O O N N N 0 -1.24 4.311 1.09
4 CA C CA N N N 0 -1.336 1.856 1.335
5 CAA C CAA N N N 0 -7.399 -2.012 0.478
6 CAB C CAB N N N 0 5.654 -1.841 3.208
7 OAD O OAD N N N 0 1.099 1.282 0.045
8 OAE O OAE N N N 0 3.342 -0.788 -2.791
9 OAF O OAF N N N 0 3.024 1.48 -1.791
10 CAH C CAH N Y N 0 4.491 -0.019 1.928
11 CAI C CAI N Y N 0 3.857 0.413 0.773
12 CAJ C CAJ N Y N 0 -5.207 -0.488 0.89
13 CAK C CAK N Y N 0 -4.117 0.317 1.133
14 CAL C CAL N Y N 0 4.76 -2.15 0.885
15 CAM C CAM N Y N 0 -3.942 -1.793 -0.685
16 CAN C CAN N Y N 0 -1.504 -0.975 -0.959
17 NAP N NAP N Y N 0 4.147 -1.706 -0.195
18 NAQ N NAQ N N N 0 1.274 -0.245 -1.559
19 OAR O OAR N N N 0 -6.208 -2.327 -0.245
20 CAT C CAT N N N 0 0.571 0.403 -0.609
21 CAU C CAU N Y N 0 4.952 -1.326 1.978
22 CAV C CAV N Y N 0 -5.121 -1.542 -0.017
23 CAW C CAW N Y N 0 3.701 -0.468 -0.28
24 CAX C CAX N Y N 0 -0.835 0.047 -0.364
25 CAY C CAY N Y N 0 -2.823 -0.984 -0.446
26 CAZ C CAZ N Y N 0 -2.915 0.081 0.471
27 HA H HA N N N 0 -0.301 1.767 1.664
28 SBB S SBB N N N 0 2.89 0.066 -1.75
29 OXT O OXT N N N 0 -1.872 3.06 -0.618
30 HO H HO N N N 0 -1.364 5.093 0.536
31 HAA H HAA N N N 0 -1.992 1.891 2.205
32 HAAA H HAAA N N N 0 -7.715 -0.997 0.235
33 HAAB H HAAB N N N 0 -8.188 -2.713 0.204
34 HAAC H HAAC N N N 0 -7.205 -2.085 1.548
35 HAB H HAB N N N 0 6.725 -1.662 3.117
36 HABA H HABA N N N 0 5.272 -1.323 4.088
37 HABB H HABB N N N 0 5.471 -2.911 3.309
38 HAH H HAH N N N 0 4.628 0.648 2.766
39 HAI H HAI N N N 0 3.489 1.426 0.698
40 HAJ H HAJ N N N 0 -6.136 -0.301 1.407
41 HAK H HAK N N N 0 -4.194 1.132 1.837
42 HAL H HAL N N N 0 5.115 -3.169 0.917
43 HAM H HAM N N N 0 -3.881 -2.608 -1.392
44 HAN H HAN N N N 0 -1.099 -1.663 -1.687
45 HNAQ H HNAQ N N N 0 0.835 -0.894 -2.131



FG3 : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA C C C sing 1.51 N N
2 C OXT C O doub 1.21 N N
3 C O C O sing 1.34 N N
4 CAZ N C N sing 1.38 N Y
5 CA N C N sing 1.46 N N
6 N CAX N C sing 1.38 N Y
7 O HO O H sing 0.97 N N
8 CA HA C H sing 1.09 N N
9 CA HAA C H sing 1.09 N N
10 OAR CAA O C sing 1.43 N N
11 CAA HAAA C H sing 1.09 N N
12 CAA HAAB C H sing 1.09 N N
13 CAA HAAC C H sing 1.09 N N
14 CAU CAB C C sing 1.51 N N
15 CAB HAB C H sing 1.09 N N
16 CAB HABA C H sing 1.09 N N
17 CAB HABB C H sing 1.09 N N
18 CAT OAD C O doub 1.22 N N
19 SBB OAE S O doub 1.42 N N
20 SBB OAF S O doub 1.42 N N
21 CAI CAH C C doub 1.39 N Y
22 CAU CAH C C sing 1.39 N Y
23 CAH HAH C H sing 1.08 N N
24 CAW CAI C C sing 1.38 N Y
25 CAI HAI C H sing 1.08 N N
26 CAJ CAV C C doub 1.39 N Y
27 CAJ CAK C C sing 1.38 N Y
28 CAJ HAJ C H sing 1.08 N N
29 CAK CAZ C C doub 1.39 N Y
30 CAK HAK C H sing 1.08 N N
31 NAP CAL N C sing 1.32 N Y
32 CAL CAU C C doub 1.38 N Y
33 CAL HAL C H sing 1.08 N N
34 CAV CAM C C sing 1.38 N Y
35 CAM CAY C C doub 1.4 N Y
36 CAM HAM C H sing 1.08 N N
37 CAY CAN C C sing 1.42 N Y
38 CAN CAX C C doub 1.36 N Y
39 CAN HAN C H sing 1.08 N N
40 NAP CAW N C doub 1.32 N Y
41 CAT NAQ C N sing 1.35 N N
42 NAQ SBB N S sing 1.66 N N
43 NAQ HNAQ N H sing 0.97 N N
44 OAR CAV O C sing 1.36 N N
45 CAX CAT C C sing 1.47 N N
46 SBB CAW S C sing 1.76 N N
47 CAZ CAY C C sing 1.41 N Y



FG3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FG3 3iue Open in New Window Bound ligand 3 1