Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UC1 : Summary

Code

UC1

One-letter code

X

Molecule name

2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE

Synonyms

UC781

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
OpenEye OEToolkits 1.5.0 N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide

Formula

C17 H18 Cl N O2 S

Formal charge

0

Molecular weight

335.848 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
SMILES CACTVS 3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
Canonical SMILES CACTVS 3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl

IUPAC InChI

InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

IUPAC InChI key

YZHIXLCGPOTQNB-UHFFFAOYSA-N
UC1

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



UC1 : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N Y N 0 0.048 -0.486 0.966
2 C4 C C4 N Y N 0 2.243 -0.238 1.91
3 C5 C C5 N Y N 0 2.797 -0.307 0.645
4 C6 C C6 N Y N 0 1.983 -0.459 -0.46
5 O7 O O7 N Y N 0 -1.526 -0.16 -5.812
6 C8 C C8 N Y N 0 -0.625 0.361 -4.973
7 C9 C C9 N Y N 0 -0.752 -0.258 -3.765
8 C10 C C10 N Y N 0 -1.845 -1.228 -3.93
9 C11 C C11 N Y N 0 -2.259 -1.104 -5.2
10 CA C CA N N N 0 0.368 1.442 -5.309
11 C C C N N N 0 0.035 -0.005 -2.547
12 S S S N N N 0 1.274 1.176 -2.56
13 N N N N N N 0 -0.218 -0.703 -1.422
14 C1 C C1 N Y N 0 0.605 -0.549 -0.303
15 C3 C C3 N Y N 0 0.867 -0.333 2.073
16 CL CL CL N N N 0 3.269 -0.046 3.297
17 OB O OB N N N 0 0.324 -0.27 3.317
18 CC C CC N N N 0 -1.09 -0.389 3.157
19 CD C CD N N N 0 -1.756 -0.326 4.508
20 CE C CE N N N 0 -2.831 0.403 4.675
21 CF C CF N N N 0 -3.505 0.454 6.022
22 CG C CG N N N 0 -3.393 1.192 3.521
23 H2 H H2 N N N 0 -1.022 -0.556 1.091
24 H5 H H5 N N N 0 3.867 -0.238 0.52
25 H6 H H6 N N N 0 2.417 -0.508 -1.448
26 H10 H H10 N N N 0 -2.235 -1.902 -3.182
27 H11 H H11 N N N 0 -3.055 -1.673 -5.658
28 HA1 H 1HA N N N 0 0.243 1.741 -6.35
29 HA2 H 2HA N N N 0 0.201 2.303 -4.662
30 HA3 H 3HA N N N 0 1.38 1.066 -5.159
31 HD H HD N N N 0 -1.347 -0.883 5.337
32 HN H HN N N N 0 -0.972 -1.312 -1.389
33 HC1 H 1HC N N N 0 -1.323 -1.341 2.681
34 HC2 H 2HC N N N 0 -1.455 0.427 2.534
35 HF1 H 1HF N N N 0 -4.376 1.107 5.968
36 HF2 H 2HF N N N 0 -3.821 -0.548 6.308
37 HF3 H 3HF N N N 0 -2.806 0.84 6.764
38 HG1 H 1HG N N N 0 -3.572 0.525 2.678
39 HG2 H 2HG N N N 0 -4.331 1.657 3.822
40 HG3 H 3HG N N N 0 -2.682 1.964 3.228



UC1 : 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 C2 C1 C C doub 1.39 N Y
2 C2 C3 C C sing 1.39 N Y
3 C2 H2 C H sing 1.08 N N
4 C4 C5 C C sing 1.38 N Y
5 C4 C3 C C doub 1.39 N Y
6 C4 CL C CL sing 1.74 N N
7 C5 C6 C C doub 1.38 N Y
8 C5 H5 C H sing 1.08 N N
9 C6 C1 C C sing 1.39 N Y
10 C6 H6 C H sing 1.08 N N
11 O7 C8 O C sing 1.34 N Y
12 O7 C11 O C sing 1.34 N Y
13 C8 C9 C C doub 1.36 N Y
14 C8 CA C C sing 1.51 N N
15 C9 C10 C C sing 1.47 N Y
16 C9 C C C sing 1.47 N N
17 C10 C11 C C doub 1.34 N Y
18 C10 H10 C H sing 1.08 N N
19 C11 H11 C H sing 1.08 N N
20 CA HA1 C H sing 1.09 N N
21 CA HA2 C H sing 1.09 N N
22 CA HA3 C H sing 1.09 N N
23 C S C S doub 1.71 N N
24 C N C N sing 1.35 N N
25 N C1 N C sing 1.4 N N
26 N HN N H sing 0.97 N N
27 C3 OB C O sing 1.36 N N
28 OB CC O C sing 1.43 N N
29 CC CD C C sing 1.51 N N
30 CC HC1 C H sing 1.09 N N
31 CC HC2 C H sing 1.09 N N
32 CD CE C C doub 1.31 N N
33 CD HD C H sing 1.08 N N
34 CE CF C C sing 1.51 N N
35 CE CG C C sing 1.51 N N
36 CF HF1 C H sing 1.09 N N
37 CF HF2 C H sing 1.09 N N
38 CF HF3 C H sing 1.09 N N
39 CG HG1 C H sing 1.09 N N
40 CG HG2 C H sing 1.09 N N
41 CG HG3 C H sing 1.09 N N



UC1 : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
UC1 1jlg Open in New Window Bound ligand 1 1
UC1 1rt4 Open in New Window Bound ligand 1 1
UC1 1s1t Open in New Window Bound ligand 1 1
UC1 1s1w Open in New Window Bound ligand 1 1