Chemical Components in the PDB

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5VK : Summary

Code

5VK

One-letter code

X

Molecule name

ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate

Formula

C17 H18 O4

Formal charge

0

Molecular weight

286.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
SMILES OpenEye OEToolkits 2.0.4 CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O
Canonical SMILES CACTVS 3.385 CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
Canonical SMILES OpenEye OEToolkits 2.0.4 CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O

IUPAC InChI

InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3

IUPAC InChI key

NLRSDRXKCXNRRG-UHFFFAOYSA-N
5VK

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-09

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned



5VK : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 7.758 1.317 -0.853
2 CAL C C2 N N N 0 6.842 0.286 -0.19
3 OAO O O1 N N N 0 5.456 0.677 -0.38
4 CAP C C3 N N N 0 4.519 -0.128 0.144
5 OAB O O2 N N N 0 4.845 -1.126 0.743
6 CAM C C4 N N N 0 3.059 0.213 -0.013
7 CAN C C5 N N N 0 2.208 -0.859 0.672
8 CAQ C C6 N Y N 0 0.749 -0.518 0.515
9 CAK C C7 N Y N 0 0.047 -0.988 -0.58
10 CAS C C8 N Y N 0 -1.295 -0.677 -0.729
11 OAD O O3 N N N 0 -1.986 -1.138 -1.804
12 CAI C C9 N Y N 0 0.117 0.258 1.469
13 CAJ C C10 N Y N 0 -1.22 0.575 1.333
14 CAU C C11 N Y N 0 -1.936 0.112 0.232
15 CAT C C12 N Y N 0 -3.372 0.449 0.081
16 CAH C C13 N Y N 0 -3.763 1.773 -0.109
17 CAF C C14 N Y N 0 -5.101 2.082 -0.25
18 CAE C C15 N Y N 0 -6.056 1.082 -0.203
19 CAG C C16 N Y N 0 -5.679 -0.234 -0.014
20 CAR C C17 N Y N 0 -4.339 -0.56 0.123
21 OAC O O4 N N N 0 -3.967 -1.853 0.308
22 H1 H H1 N N N 0 7.537 1.367 -1.919
23 H2 H H2 N N N 0 7.59 2.295 -0.401
24 H3 H H3 N N N 0 8.798 1.024 -0.71
25 H4 H H4 N N N 0 7.009 -0.692 -0.642
26 H5 H H5 N N N 0 7.062 0.236 0.876
27 H6 H H6 N N N 0 2.861 1.181 0.445
28 H7 H H7 N N N 0 2.808 0.254 -1.073
29 H8 H H8 N N N 0 2.407 -1.828 0.213
30 H9 H H9 N N N 0 2.46 -0.9 1.732
31 H10 H H10 N N N 0 0.545 -1.596 -1.32
32 H11 H H11 N N N 0 -2.404 -1.999 -1.663
33 H12 H H12 N N N 0 0.671 0.618 2.324
34 H13 H H13 N N N 0 -1.711 1.181 2.08
35 H14 H H14 N N N 0 -3.02 2.556 -0.146
36 H15 H H15 N N N 0 -5.403 3.108 -0.397
37 H16 H H16 N N N 0 -7.101 1.331 -0.313
38 H17 H H17 N N N 0 -6.429 -1.011 0.023
39 H18 H H18 N N N 0 -3.795 -2.335 -0.513



5VK : 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 CAA CAL C C sing 1.53 N N
2 CAL OAO C O sing 1.45 N N
3 CAG CAE C C doub 1.38 N Y
4 CAG CAR C C sing 1.39 N Y
5 OAO CAP O C sing 1.34 N N
6 CAE CAF C C sing 1.38 N Y
7 OAC CAR O C sing 1.36 N N
8 CAR CAT C C doub 1.4 N Y
9 OAB CAP O C doub 1.21 N N
10 CAF CAH C C doub 1.38 N Y
11 CAP CAM C C sing 1.51 N N
12 CAT CAH C C sing 1.39 N Y
13 CAT CAU C C sing 1.48 N N
14 CAU CAJ C C doub 1.39 N Y
15 CAU CAS C C sing 1.4 N Y
16 CAJ CAI C C sing 1.38 N Y
17 OAD CAS O C sing 1.36 N N
18 CAS CAK C C doub 1.39 N Y
19 CAI CAQ C C doub 1.38 N Y
20 CAM CAN C C sing 1.53 N N
21 CAK CAQ C C sing 1.38 N Y
22 CAQ CAN C C sing 1.51 N N
23 CAA H1 C H sing 1.09 N N
24 CAA H2 C H sing 1.09 N N
25 CAA H3 C H sing 1.09 N N
26 CAL H4 C H sing 1.09 N N
27 CAL H5 C H sing 1.09 N N
28 CAM H6 C H sing 1.09 N N
29 CAM H7 C H sing 1.09 N N
30 CAN H8 C H sing 1.09 N N
31 CAN H9 C H sing 1.09 N N
32 CAK H10 C H sing 1.08 N N
33 OAD H11 O H sing 0.97 N N
34 CAI H12 C H sing 1.08 N N
35 CAJ H13 C H sing 1.08 N N
36 CAH H14 C H sing 1.08 N N
37 CAF H15 C H sing 1.08 N N
38 CAE H16 C H sing 1.08 N N
39 CAG H17 C H sing 1.08 N N
40 OAC H18 O H sing 0.97 N N



5VK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5VK 5f6u Open in New Window Bound ligand 1 1