Chemical Components in the PDB

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5L9 : Summary

Code

5L9

One-letter code

X

Molecule name

(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Synonyms

S-desthio-prothioconazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Formula

C14 H15 Cl2 N3 O

Formal charge

0

Molecular weight

312.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl
Canonical SMILES CACTVS 3.385 O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C[C@](Cn2cncn2)(C3(CC3)Cl)O)Cl

IUPAC InChI

InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1

IUPAC InChI key

HHUQPWODPBDTLI-AWEZNQCLSA-N
5L9

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



5L9 : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 3.742 -0.73 -0.784
2 C6 C C2 N Y N 0 3.769 -1.91 -0.063
3 C2 C C3 N Y N 0 1.379 -1.876 0.082
4 C4 C C4 N Y N 0 2.534 -0.12 -1.066
5 C1 C C5 N Y N 0 2.588 -2.483 0.369
6 C3 C C6 N Y N 0 1.352 -0.69 -0.629
7 CL1 CL CL1 N N N 0 -0.105 -2.596 0.624
8 C12 C C7 N N N 0 0.036 -0.028 -0.943
9 C15 C C8 S N N 0 -0.393 0.842 0.24
10 O16 O O1 N N N 0 -0.535 0.026 1.405
11 C17 C C9 N N N 0 0.668 1.914 0.496
12 C18 C C10 N N N 0 1.586 1.726 1.706
13 C19 C C11 N N N 0 0.495 2.799 1.732
14 CL2 CL CL2 N N N 0 1.379 2.671 -0.978
15 C25 C C12 N N N 0 -1.73 1.514 -0.078
16 N28 N N1 N Y N 0 -2.762 0.489 -0.252
17 N29 N N2 N Y N 0 -2.746 -0.575 -1.169
18 C30 C C13 N Y N 0 -3.854 -1.246 -0.989
19 N31 N N3 N Y N 0 -4.558 -0.666 -0.018
20 C32 C C14 N Y N 0 -3.91 0.376 0.438
21 H1 H H1 N N N 0 4.665 -0.282 -1.122
22 H2 H H2 N N N 0 4.713 -2.384 0.161
23 H3 H H3 N N N 0 2.513 0.801 -1.629
24 H4 H H4 N N N 0 2.609 -3.41 0.924
25 H5 H H5 N N N 0 0.144 0.594 -1.831
26 H6 H H6 N N N 0 -0.721 -0.792 -1.125
27 H7 H H7 N N N 0 -1.193 -0.677 1.314
28 H8 H H8 N N N 0 1.433 0.838 2.32
29 H9 H H9 N N N 0 2.619 2.06 1.611
30 H10 H H10 N N N 0 0.811 3.839 1.654
31 H11 H H11 N N N 0 -0.375 2.618 2.363
32 H12 H H12 N N N 0 -2.009 2.175 0.742
33 H13 H H13 N N N 0 -1.636 2.094 -0.996
34 H14 H H14 N N N 0 -4.151 -2.126 -1.539
35 H15 H H15 N N N 0 -4.242 1.033 1.229



5L9 : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL2 C17 CL C sing 1.8 N N
2 C18 C17 C C sing 1.53 N N
3 C18 C19 C C sing 1.53 N N
4 C17 C19 C C sing 1.53 N N
5 C17 C15 C C sing 1.53 N N
6 C12 C15 C C sing 1.53 N N
7 C12 C3 C C sing 1.51 N N
8 CL1 C2 CL C sing 1.74 N N
9 C15 C25 C C sing 1.53 N N
10 C15 O16 C O sing 1.43 N N
11 N29 N28 N N sing 1.4 N Y
12 N29 C30 N C doub 1.31 N Y
13 C25 N28 C N sing 1.46 N N
14 C3 C2 C C doub 1.38 N Y
15 C3 C4 C C sing 1.38 N Y
16 C2 C1 C C sing 1.38 N Y
17 N28 C32 N C sing 1.34 N Y
18 C30 N31 C N sing 1.33 N Y
19 C4 C5 C C doub 1.38 N Y
20 C1 C6 C C doub 1.38 N Y
21 C32 N31 C N doub 1.31 N Y
22 C5 C6 C C sing 1.38 N Y
23 C5 H1 C H sing 1.08 N N
24 C6 H2 C H sing 1.08 N N
25 C4 H3 C H sing 1.08 N N
26 C1 H4 C H sing 1.08 N N
27 C12 H5 C H sing 1.09 N N
28 C12 H6 C H sing 1.09 N N
29 O16 H7 O H sing 0.97 N N
30 C18 H8 C H sing 1.09 N N
31 C18 H9 C H sing 1.09 N N
32 C19 H10 C H sing 1.09 N N
33 C19 H11 C H sing 1.09 N N
34 C25 H12 C H sing 1.09 N N
35 C25 H13 C H sing 1.09 N N
36 C30 H14 C H sing 1.08 N N
37 C32 H15 C H sing 1.08 N N



5L9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5L9 5ead Open in New Window Bound ligand 1 1