Chemical Components in the PDB

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HQS : Summary

Code

HQS

One-letter code

X

Molecule name

N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
OpenEye OEToolkits 2.0.6 ~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

Formula

C11 H12 Br F N6 O4 S2

Formal charge

0

Molecular weight

455.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Sc2c(C(\Nc1ccc(F)c(c1)Br)=N\O)non2)CNS(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)NCCSc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1NC(=NO)c2c(non2)SCCNS(=O)(=O)N)Br)F
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1N/C(=N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F

IUPAC InChI

InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)

IUPAC InChI key

WSIGGURFGMNQNZ-UHFFFAOYSA-N
HQS

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-17

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned



HQS : 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 C11 C C1 N N N 0 3.39 0.335 0.312
2 C12 C C2 N N N 0 4.776 -0.061 -0.2
3 C19 C C3 N Y N 0 -4.582 -2.103 0.872
4 C20 C C4 N Y N 0 -5.603 -1.191 1.056
5 C21 C C5 N Y N 0 -5.486 0.092 0.55
6 C22 C C6 N Y N 0 -4.344 0.465 -0.141
7 C02 C C7 N N N 0 -1.094 -2.209 -0.149
8 C05 C C8 N Y N 0 -0.673 -0.932 0.471
9 C09 C C9 N Y N 0 0.678 -0.327 0.52
10 C18 C C10 N Y N 0 -3.434 -1.73 0.184
11 N03 N N2 N N N 0 -0.24 -2.915 -0.829
12 C23 C C11 N Y N 0 -3.321 -0.444 -0.328
13 F25 F F1 N N N 0 -6.486 0.983 0.731
14 N01 N N1 N N N 0 -2.399 -2.652 -0.004
15 N06 N N3 N Y N 0 -1.405 -0.047 1.112
16 N08 N N4 N Y N 0 0.467 0.787 1.183
17 N13 N N5 N N N 0 5.746 0.974 0.167
18 N17 N N6 N N N 0 7.734 0.408 -1.517
19 O04 O O1 N N N 0 -0.668 -4.078 -1.514
20 O07 O O2 N Y N 0 -0.703 0.868 1.472
21 O15 O O3 N N N 0 8.033 1.852 0.461
22 O16 O O4 N N N 0 7.57 -0.589 0.734
23 S10 S S1 N N N 0 2.189 -0.946 -0.143
24 S14 S S2 N N N 0 7.369 0.656 0.079
25 BR BR BR1 N N N 0 -4.188 2.219 -0.831
26 H1 H H1 N N N 0 3.419 0.436 1.397
27 H2 H H2 N N N 0 3.095 1.284 -0.134
28 H3 H H3 N N N 0 5.071 -1.011 0.246
29 H4 H H4 N N N 0 4.747 -0.163 -1.285
30 H5 H H5 N N N 0 -4.674 -3.104 1.266
31 H6 H H6 N N N 0 -6.493 -1.479 1.595
32 H7 H H7 N N N 0 -2.431 -0.153 -0.867
33 H8 H H8 N N N 0 -2.595 -3.602 -0.033
34 H9 H H9 N N N 0 5.438 1.845 0.462
35 H10 H H10 N N N 0 8.108 -0.44 -1.803
36 H11 H H11 N N N 0 7.573 1.111 -2.166
37 H12 H H12 N N N 0 0.049 -4.577 -1.928



HQS : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O16 S14 O S doub 1.42 N N
2 N17 S14 N S sing 1.66 N N
3 S14 O15 S O doub 1.42 N N
4 S14 N13 S N sing 1.66 N N
5 N13 C12 N C sing 1.47 N N
6 C12 C11 C C sing 1.53 N N
7 C11 S10 C S sing 1.81 N N
8 N08 O07 N O sing 1.21 N Y
9 N08 C09 N C doub 1.31 N Y
10 S10 C09 S C sing 1.76 N N
11 O07 N06 O N sing 1.21 N Y
12 C09 C05 C C sing 1.48 N Y
13 N06 C05 N C doub 1.32 N Y
14 C05 C02 C C sing 1.48 N N
15 N03 C02 N C doub 1.3 Z N
16 N03 O04 N O sing 1.42 N N
17 C02 N01 C N sing 1.39 N N
18 BR C22 BR C sing 1.89 N N
19 C23 C22 C C doub 1.38 N Y
20 C23 C18 C C sing 1.39 N Y
21 N01 C18 N C sing 1.4 N N
22 C22 C21 C C sing 1.39 N Y
23 C18 C19 C C doub 1.39 N Y
24 C21 F25 C F sing 1.35 N N
25 C21 C20 C C doub 1.38 N Y
26 C19 C20 C C sing 1.38 N Y
27 C11 H1 C H sing 1.09 N N
28 C11 H2 C H sing 1.09 N N
29 C12 H3 C H sing 1.09 N N
30 C12 H4 C H sing 1.09 N N
31 C19 H5 C H sing 1.08 N N
32 C20 H6 C H sing 1.08 N N
33 C23 H7 C H sing 1.08 N N
34 N01 H8 N H sing 0.97 N N
35 N13 H9 N H sing 0.97 N N
36 N17 H10 N H sing 0.97 N N
37 N17 H11 N H sing 0.97 N N
38 O04 H12 O H sing 0.97 N N



HQS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HQS 6e41 Open in New Window Bound ligand 6 1