Chemical Components in the PDB

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6EP : Summary

Code

6EP

One-letter code

X

Molecule name

2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.4 2-[5-[(4-chloranyl-2-methyl-phenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

Formula

C17 H14 Cl N3 O3

Formal charge

0

Molecular weight

343.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(n(c1cc(ccn1)C(=O)O)nc2)OCc3ccc(Cl)cc3C
SMILES CACTVS 3.385 Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl

IUPAC InChI

InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)

IUPAC InChI key

PSOBPHXKKHPWMU-UHFFFAOYSA-N
6EP

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-23

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned



6EP : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -0.567 3.389 -0.062
2 C13 C C2 N N N 0 1.749 1.784 -0.02
3 C15 C C3 N Y N 0 2.435 -0.614 -0.231
4 C17 C C4 N Y N 0 4.709 -1.294 0.087
5 C20 C C5 N Y N 0 4.108 1.014 0.305
6 C21 C C6 N N N 0 4.497 2.444 0.577
7 C24 C C7 N Y N 0 -3.316 -2.2 -0.565
8 O01 O O1 N N N 0 -6.208 -0.771 1.031
9 C02 C C8 N N N 0 -5.498 -1.613 0.519
10 O03 O O2 N N N 0 -5.936 -2.881 0.398
11 C04 C C9 N Y N 0 -4.15 -1.245 0.028
12 C05 C C10 N Y N 0 -3.677 0.064 0.145
13 C06 C C11 N Y N 0 -2.407 0.364 -0.33
14 N07 N N1 N Y N 0 -1.919 1.67 -0.221
15 N08 N N2 N Y N 0 -2.691 2.837 -0.156
16 C09 C C12 N Y N 0 -1.884 3.861 -0.058
17 C11 C C13 N Y N 0 -0.609 2.035 -0.167
18 O12 O O3 N N N 0 0.459 1.199 -0.21
19 C14 C C14 N Y N 0 2.793 0.698 0.019
20 C16 C C15 N Y N 0 3.392 -1.61 -0.194
21 CL1 CL CL1 N N N 0 5.912 -2.545 0.132
22 C19 C C16 N Y N 0 5.068 0.02 0.331
23 N22 N N3 N Y N 0 -1.653 -0.571 -0.884
24 C23 C C17 N Y N 0 -2.064 -1.818 -1.005
25 H1 H H1 N N N 0 0.325 3.994 0.001
26 H2 H H2 N N N 0 1.963 2.465 -0.844
27 H3 H H3 N N N 0 1.763 2.336 0.92
28 H4 H H4 N N N 0 1.407 -0.86 -0.45
29 H5 H H5 N N N 0 4.479 2.628 1.651
30 H6 H H6 N N N 0 5.501 2.627 0.194
31 H7 H H7 N N N 0 3.792 3.113 0.082
32 H8 H H8 N N N 0 -3.645 -3.222 -0.673
33 H9 H H9 N N N 0 -6.822 -3.073 0.733
34 H10 H H10 N N N 0 -4.29 0.831 0.596
35 H11 H H11 N N N 0 -2.183 4.897 0.013
36 H12 H H12 N N N 0 3.111 -2.635 -0.385
37 H13 H H13 N N N 0 6.095 0.266 0.554
38 H14 H H14 N N N 0 -1.416 -2.549 -1.464



6EP : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C09 C10 C C sing 1.4 N Y
2 C09 N08 C N doub 1.31 N Y
3 C10 C11 C C doub 1.36 N Y
4 N08 N07 N N sing 1.4 N Y
5 C11 N07 C N sing 1.36 N Y
6 C11 O12 C O sing 1.36 N N
7 N07 C06 N C sing 1.4 N N
8 C21 C20 C C sing 1.51 N N
9 C13 O12 C O sing 1.43 N N
10 C13 C14 C C sing 1.51 N N
11 N22 C06 N C doub 1.32 N Y
12 N22 C23 N C sing 1.32 N Y
13 C06 C05 C C sing 1.39 N Y
14 C20 C14 C C doub 1.38 N Y
15 C20 C19 C C sing 1.38 N Y
16 C14 C15 C C sing 1.38 N Y
17 C23 C24 C C doub 1.38 N Y
18 C05 C04 C C doub 1.4 N Y
19 C19 C17 C C doub 1.38 N Y
20 C15 C16 C C doub 1.38 N Y
21 C24 C04 C C sing 1.4 N Y
22 C04 C02 C C sing 1.48 N N
23 C17 C16 C C sing 1.38 N Y
24 C17 CL1 C CL sing 1.74 N N
25 C02 O01 C O doub 1.21 N N
26 C02 O03 C O sing 1.35 N N
27 C10 H1 C H sing 1.08 N N
28 C13 H2 C H sing 1.09 N N
29 C13 H3 C H sing 1.09 N N
30 C15 H4 C H sing 1.08 N N
31 C21 H5 C H sing 1.09 N N
32 C21 H6 C H sing 1.09 N N
33 C21 H7 C H sing 1.09 N N
34 C24 H8 C H sing 1.08 N N
35 O03 H9 O H sing 0.97 N N
36 C05 H10 C H sing 1.08 N N
37 C09 H11 C H sing 1.08 N N
38 C16 H12 C H sing 1.08 N N
39 C19 H13 C H sing 1.08 N N
40 C23 H14 C H sing 1.08 N N



6EP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6EP 5iw0 Open in New Window Bound ligand 1 1