Chemical Components in the PDB

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FVN : Summary

Code

FVN

One-letter code

X

Molecule name

~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

Formula

C19 H24 N2 O4

Formal charge

0

Molecular weight

344.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](Cc1ccc(cc1)OC)NC[C@H](c2ccc(c(c2)NC=O)O)O

IUPAC InChI

InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1

IUPAC InChI key

BPZSYCZIITTYBL-ORAYPTAESA-N
FVN

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-31

Last modified at

2018-10-12

Status

Released

Obsoleted

Not Assigned



FVN : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -1.704 4.123 0.935
2 C2 C C2 S N N 0 -1.962 2.638 0.668
3 C3 C C3 N N N 0 -3.414 2.445 0.224
4 C4 C C4 N Y N 0 -3.703 0.973 0.079
5 C5 C C5 N Y N 0 -3.485 0.342 -1.131
6 C6 C C6 N Y N 0 -3.75 -1.007 -1.266
7 C7 C C7 N Y N 0 -4.234 -1.729 -0.185
8 C8 C C8 N Y N 0 -4.452 -1.094 1.029
9 C9 C C9 N Y N 0 -4.181 0.255 1.16
10 O1 O O1 N N N 0 -4.496 -3.056 -0.316
11 C10 C C10 N N N 0 -4.993 -3.736 0.839
12 N1 N N1 N N N 0 -1.059 2.167 -0.39
13 C11 C C11 N N N 0 0.243 1.775 0.165
14 C12 C C12 S N N 0 1.155 1.291 -0.964
15 C13 C C13 N Y N 0 2.445 0.775 -0.382
16 C14 C C14 N Y N 0 2.635 -0.585 -0.223
17 C15 C C15 N Y N 0 3.822 -1.061 0.312
18 C16 C C16 N Y N 0 4.821 -0.166 0.688
19 C17 C C17 N Y N 0 4.623 1.196 0.525
20 C18 C C18 N Y N 0 3.439 1.663 -0.014
21 O2 O O2 N N N 0 5.987 -0.627 1.214
22 N2 N N2 N N N 0 4.017 -2.439 0.475
23 C19 C C19 N N N 0 3.34 -3.311 -0.298
24 O3 O O3 N N N 0 2.638 -2.904 -1.199
25 O4 O O4 N N N 0 1.432 2.376 -1.851
26 H1 H H1 N N N 0 -0.67 4.26 1.252
27 H2 H H2 N N N 0 -1.884 4.692 0.023
28 H3 H H3 N N N 0 -2.374 4.473 1.72
29 H4 H H4 N N N 0 -1.783 2.069 1.58
30 H5 H H5 N N N 0 -4.082 2.875 0.969
31 H6 H H6 N N N 0 -3.569 2.942 -0.734
32 H7 H H7 N N N 0 -3.108 0.905 -1.973
33 H8 H H8 N N N 0 -3.58 -1.499 -2.213
34 H9 H H9 N N N 0 -4.829 -1.653 1.872
35 H10 H H10 N N N 0 -4.345 0.749 2.106
36 H11 H H11 N N N 0 -4.266 -3.658 1.647
37 H12 H H12 N N N 0 -5.933 -3.281 1.151
38 H13 H H13 N N N 0 -5.16 -4.786 0.599
39 H14 H H14 N N N 0 -0.95 2.865 -1.11
40 H16 H H16 N N N 0 0.701 2.633 0.658
41 H17 H H17 N N N 0 0.104 0.973 0.889
42 H18 H H18 N N N 0 0.658 0.491 -1.514
43 H19 H H19 N N N 0 1.858 -1.276 -0.515
44 H20 H H20 N N N 0 5.396 1.892 0.816
45 H21 H H21 N N N 0 3.287 2.724 -0.141
46 H22 H H22 N N N 0 6.672 -0.807 0.556
47 H23 H H23 N N N 0 4.638 -2.766 1.145
48 H24 H H24 N N N 0 3.423 -4.372 -0.115
49 H25 H H25 N N N 0 1.875 3.126 -1.429



FVN : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C16 O C sing 1.36 N N
2 O3 C19 O C doub 1.21 N N
3 N2 C19 N C sing 1.35 N N
4 N2 C15 N C sing 1.4 N N
5 C16 C15 C C doub 1.39 N Y
6 C16 C17 C C sing 1.39 N Y
7 C15 C14 C C sing 1.39 N Y
8 C17 C18 C C doub 1.38 N Y
9 C14 C13 C C doub 1.38 N Y
10 C18 C13 C C sing 1.38 N Y
11 C13 C12 C C sing 1.51 N N
12 C12 O4 C O sing 1.43 N N
13 C12 C11 C C sing 1.53 N N
14 C11 N1 C N sing 1.47 N N
15 N1 C2 N C sing 1.47 N N
16 C1 C2 C C sing 1.53 N N
17 C2 C3 C C sing 1.53 N N
18 C5 C6 C C doub 1.38 N Y
19 C5 C4 C C sing 1.38 N Y
20 C3 C4 C C sing 1.51 N N
21 C10 O1 C O sing 1.43 N N
22 C6 C7 C C sing 1.39 N Y
23 C4 C9 C C doub 1.38 N Y
24 C7 O1 C O sing 1.36 N N
25 C7 C8 C C doub 1.39 N Y
26 C9 C8 C C sing 1.38 N Y
27 C1 H1 C H sing 1.09 N N
28 C1 H2 C H sing 1.09 N N
29 C1 H3 C H sing 1.09 N N
30 C2 H4 C H sing 1.09 N N
31 C3 H5 C H sing 1.09 N N
32 C3 H6 C H sing 1.09 N N
33 C5 H7 C H sing 1.08 N N
34 C6 H8 C H sing 1.08 N N
35 C8 H9 C H sing 1.08 N N
36 C9 H10 C H sing 1.08 N N
37 C10 H11 C H sing 1.09 N N
38 C10 H12 C H sing 1.09 N N
39 C10 H13 C H sing 1.09 N N
40 N1 H14 N H sing 1.01 N N
41 C11 H16 C H sing 1.09 N N
42 C11 H17 C H sing 1.09 N N
43 C12 H18 C H sing 1.09 N N
44 C14 H19 C H sing 1.08 N N
45 C17 H20 C H sing 1.08 N N
46 C18 H21 C H sing 1.08 N N
47 O2 H22 O H sing 0.97 N N
48 N2 H23 N H sing 0.97 N N
49 C19 H24 C H sing 1.08 N N
50 O4 H25 O H sing 0.97 N N



FVN : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct