Chemical Components in the PDB

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4KF : Summary

Code

4KF

One-letter code

X

Molecule name

(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
OpenEye OEToolkits 1.9.2 (2S,3S)-2-[(1R)-2-[(3,5-dimethoxyphenyl)methylamino]-1-oxidanyl-2-oxidanylidene-ethyl]-3-methyl-pentanoic acid

Formula

C17 H25 N O6

Formal charge

0

Molecular weight

339.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
SMILES CACTVS 3.385 CC[CH](C)[CH]([CH](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCC(C)C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O

IUPAC InChI

InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1

IUPAC InChI key

JPJPTFSEVLSNJM-NZVBXONLSA-N
4KF

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



4KF : 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 C4 C C1 N Y N 0 -3.024 1.31 0.493
2 C5 C C2 N Y N 0 -2.2 0.859 -0.52
3 C6 C C3 N N N 0 -0.966 1.64 -0.89
4 C15 C C7 N N N 0 4.281 -2.191 0.756
5 C8 C C4 N N N 0 1.384 1.728 -0.253
6 C10 C C5 S N N 0 2.865 -0.208 0.203
7 C13 C C6 S N N 0 3.967 -0.739 1.123
8 C20 C C8 N Y N 0 -3.642 -1.029 -0.854
9 C22 C C9 N N N 0 -5.135 -2.859 -1.126
10 C11 C C10 N N N 0 3.332 -0.275 -1.229
11 O12 O O1 N N N 0 4.432 -0.703 -1.487
12 C14 C C11 N N N 0 3.493 -0.671 2.576
13 C16 C C12 N N N 0 5.466 -2.682 1.591
14 C9 C C13 R N N 0 2.551 1.244 0.569
15 O17 O O2 N N N 0 3.693 2.06 0.303
16 O18 O O3 N N N 0 1.54 2.619 -1.06
17 N7 N N1 N N N 0 0.168 1.17 -0.091
18 C19 C C14 N Y N 0 -2.506 -0.308 -1.194
19 C1 C C15 N Y N 0 -4.161 0.592 0.837
20 O2 O O4 N N N 0 -4.968 1.034 1.837
21 C3 C C16 N N N 0 -6.121 0.245 2.136
22 C23 C C17 N Y N 0 -4.473 -0.576 0.158
23 O21 O O5 N N N 0 -3.944 -2.174 -1.521
24 H1 H H1 N N N 0 -2.781 2.22 1.022
25 H2 H H2 N N N 0 -0.749 1.497 -1.949
26 H3 H H3 N N N 0 -1.134 2.699 -0.694
27 H4 H H4 N N N 0 1.968 -0.816 0.321
28 H5 H H5 N N N 0 4.864 -0.132 1.004
29 H6 H H6 N N N 0 3.41 -2.814 0.959
30 H7 H H7 N N N 0 4.533 -2.252 -0.303
31 H8 H H8 N N N 0 -5.258 -3.754 -1.736
32 H9 H H9 N N N 0 -5.059 -3.143 -0.076
33 H10 H H10 N N N 0 -5.994 -2.204 -1.264
34 H12 H H12 N N N 0 3.269 0.363 2.837
35 H13 H H13 N N N 0 2.596 -1.279 2.695
36 H14 H H14 N N N 0 4.278 -1.05 3.232
37 H15 H H15 N N N 0 5.69 -3.717 1.33
38 H18 H H18 N N N 0 2.299 1.305 1.628
39 H16 H H16 N N N 0 6.337 -2.059 1.388
40 H17 H H17 N N N 0 5.214 -2.621 2.65
41 H19 H H19 N N N 0 3.974 2.054 -0.622
42 H20 H H20 N N N 0 0.044 0.457 0.554
43 H21 H H21 N N N 0 -1.861 -0.658 -1.986
44 H22 H H22 N N N 0 -6.677 0.709 2.951
45 H23 H H23 N N N 0 -6.757 0.181 1.253
46 H24 H H24 N N N 0 -5.809 -0.756 2.433
47 H25 H H25 N N N 0 -5.357 -1.136 0.424
48 O1 O O6 N N N 0 2.525 0.142 -2.217
49 H11 H H11 N N N 0 2.868 0.079 -3.12



4KF : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O18 C8 O C doub 1.21 N N
2 C14 C13 C C sing 1.53 N N
3 C8 C9 C C sing 1.51 N N
4 C8 N7 C N sing 1.35 N N
5 C9 O17 C O sing 1.43 N N
6 C9 C10 C C sing 1.53 N N
7 N7 C6 N C sing 1.46 N N
8 C6 C5 C C sing 1.51 N N
9 C13 C10 C C sing 1.53 N N
10 C13 C15 C C sing 1.53 N N
11 C10 C11 C C sing 1.51 N N
12 C16 C15 C C sing 1.53 N N
13 C19 C5 C C doub 1.38 N Y
14 C19 C20 C C sing 1.39 N Y
15 C5 C4 C C sing 1.38 N Y
16 O21 C20 O C sing 1.36 N N
17 O21 C22 O C sing 1.43 N N
18 C20 C23 C C doub 1.39 N Y
19 C11 O12 C O doub 1.21 N N
20 C4 C1 C C doub 1.39 N Y
21 C23 C1 C C sing 1.39 N Y
22 C1 O2 C O sing 1.36 N N
23 O2 C3 O C sing 1.43 N N
24 C4 H1 C H sing 1.08 N N
25 C6 H2 C H sing 1.09 N N
26 C6 H3 C H sing 1.09 N N
27 C10 H4 C H sing 1.09 N N
28 C13 H5 C H sing 1.09 N N
29 C15 H6 C H sing 1.09 N N
30 C15 H7 C H sing 1.09 N N
31 C22 H8 C H sing 1.09 N N
32 C22 H9 C H sing 1.09 N N
33 C22 H10 C H sing 1.09 N N
34 C14 H12 C H sing 1.09 N N
35 C14 H13 C H sing 1.09 N N
36 C14 H14 C H sing 1.09 N N
37 C16 H15 C H sing 1.09 N N
38 C16 H16 C H sing 1.09 N N
39 C16 H17 C H sing 1.09 N N
40 C9 H18 C H sing 1.09 N N
41 O17 H19 O H sing 0.97 N N
42 N7 H20 N H sing 0.97 N N
43 C19 H21 C H sing 1.08 N N
44 C3 H22 C H sing 1.09 N N
45 C3 H23 C H sing 1.09 N N
46 C3 H24 C H sing 1.09 N N
47 C23 H25 C H sing 1.08 N N
48 C11 O1 C O sing 1.34 N N
49 O1 H11 O H sing 0.97 N N



4KF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4KF 4z1l Open in New Window Bound ligand 6 1