Chemical Components in the PDB

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3C7 : Summary

Code

3C7

One-letter code

X

Molecule name

(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
OpenEye OEToolkits 1.9.2 (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylic acid

Formula

C7 H11 N O2 S3

Formal charge

0

Molecular weight

237.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1N2C(SCC2SC1)CS
SMILES CACTVS 3.385 OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
SMILES OpenEye OEToolkits 1.9.2 C1C(N2C(S1)CSC2CS)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
Canonical SMILES OpenEye OEToolkits 1.9.2 C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O

IUPAC InChI

InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1

IUPAC InChI key

ZTWVMVSSSBGFHH-JKUQZMGJSA-N
3C7

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-25

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



3C7 : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N N N 0 2.595 -0.35 -0.285
2 O11 O O1 N N N 0 2.528 2.526 0.631
3 C09 C C2 N N N 0 1.471 1.827 0.19
4 O10 O O2 N N N 0 0.576 2.389 -0.395
5 C08 C C3 R N N 0 1.4 0.34 0.425
6 N07 N N1 N N N 0 0.127 -0.178 -0.105
7 C03 C C4 R N N 0 -0.924 0.026 0.924
8 C02 C C5 N N N 0 -1.647 1.355 0.7
9 S01 S S1 N N N 0 -2.424 1.352 -0.939
10 S13 S S2 N N N 0 1.941 -2.068 -0.41
11 C06 C C6 S N N 0 0.199 -1.544 -0.63
12 C05 C C7 N N N 0 -0.734 -2.529 0.098
13 S04 S S3 N N N 0 -2.069 -1.387 0.657
14 H122 H H1 N N N 0 2.773 0.079 -1.271
15 H121 H H2 N N N 0 3.496 -0.313 0.328
16 H1 H H3 N N N 0 2.529 3.478 0.456
17 H08 H H4 N N N 0 1.452 0.141 1.495
18 H03 H H6 N N N 0 -0.493 -0.013 1.925
19 H021 H H7 N N N 0 -2.413 1.486 1.465
20 H022 H H8 N N N 0 -0.93 2.174 0.76
21 HS01 H H9 N N N 0 -3.013 2.56 -0.998
22 H06 H H10 N N N 0 -0.049 -1.541 -1.692
23 H052 H H11 N N N 0 -1.122 -3.283 -0.586
24 H051 H H12 N N N 0 -0.231 -2.993 0.947



3C7 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O10 C09 O C doub 1.21 N N
2 C09 C08 C C sing 1.51 N N
3 C09 O11 C O sing 1.34 N N
4 S01 C02 S C sing 1.81 N N
5 C08 C12 C C sing 1.55 N N
6 C08 N07 C N sing 1.47 N N
7 C12 S13 C S sing 1.84 N N
8 N07 C03 N C sing 1.48 N N
9 N07 C06 N C sing 1.47 N N
10 C02 C03 C C sing 1.53 N N
11 C03 S04 C S sing 1.84 N N
12 S13 C06 S C sing 1.83 N N
13 C06 C05 C C sing 1.54 N N
14 S04 C05 S C sing 1.84 N N
15 C12 H122 C H sing 1.09 N N
16 C12 H121 C H sing 1.09 N N
17 O11 H1 O H sing 0.97 N N
18 C08 H08 C H sing 1.09 N N
19 C03 H03 C H sing 1.09 N N
20 C02 H021 C H sing 1.09 N N
21 C02 H022 C H sing 1.09 N N
22 S01 HS01 S H sing 1.35 N N
23 C06 H06 C H sing 1.09 N N
24 C05 H052 C H sing 1.09 N N
25 C05 H051 C H sing 1.09 N N



3C7 : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
3C7 4nq5 Open in New Window Bound ligand 1 1
3C7 4u4l Open in New Window Bound ligand 4 1
3C7 4ua4 Open in New Window Bound ligand 3 1
3C7 5evk Open in New Window Bound ligand 1 1
3C7 5ew0 Open in New Window Bound ligand 2 1