Chemical Components in the PDB

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H43 : Summary

Code

H43

One-letter code

X

Molecule name

2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(3~{S})-3-[[(1~{R})-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid

Formula

C24 H26 N2 O2

Formal charge

0

Molecular weight

374.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N[CH]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1cccc2)NC3CCN(C3)c4ccc(cc4)CC(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](N[C@H]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O

IUPAC InChI

InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1

IUPAC InChI key

RZNUIYPHQFXBAN-XLIONFOSSA-N
H43

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-02

Last modified at

2021-06-11

Status

Released

Obsoleted

Not Assigned



H43 : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 -0.719 -0.785 0.765
2 N12 N N1 N N N 0 1.715 -1.145 0.474
3 C13 C C2 R N N 0 2.831 -0.808 -0.421
4 C15 C C3 N Y N 0 4.954 0.538 -0.184
5 C17 C C4 N Y N 0 5.794 1.776 -2.05
6 C20 C C5 N Y N 0 6.042 0.995 0.6
7 C21 C C6 N Y N 0 6.147 0.584 1.94
8 C22 C C7 N Y N 0 5.205 -0.247 2.465
9 C24 C C8 N N N 0 3.247 -2.052 -1.208
10 C26 C C9 N N N 0 -1.5 -2.316 -0.907
11 C28 C C10 N Y N 0 -4.971 -0.263 -1.147
12 C2 C C11 N N N 0 -7.577 1.171 0.231
13 C4 C C12 N N N 0 -6.41 1.7 -0.563
14 C5 C C13 N Y N 0 -5.205 0.826 -0.327
15 C6 C C14 N Y N 0 -4.335 1.115 0.708
16 C7 C C15 N Y N 0 -3.23 0.317 0.927
17 C8 C C16 N Y N 0 -2.992 -0.778 0.105
18 C11 C C17 S N N 0 0.429 -1.053 -0.23
19 C14 C C18 N Y N 0 3.998 -0.315 0.394
20 C16 C C19 N Y N 0 4.85 0.949 -1.524
21 C18 C C20 N Y N 0 6.86 2.231 -1.277
22 C19 C C21 N Y N 0 6.995 1.853 0.023
23 C23 C C22 N Y N 0 4.135 -0.697 1.693
24 C25 C C23 N N N 0 0.044 -2.423 -0.849
25 C27 C C24 N Y N 0 -3.871 -1.069 -0.93
26 N9 N N2 N N N 0 -1.875 -1.588 0.324
27 O1 O O1 N N N 0 -7.443 0.185 0.918
28 O3 O O2 N N N 0 -8.764 1.794 0.176
29 H102 H H1 N N N 0 -0.419 -1.088 1.768
30 H101 H H2 N N N 0 -0.979 0.273 0.759
31 H1 H H3 N N N 0 1.841 -2.06 0.879
32 H131 H H5 N N N 0 2.517 -0.028 -1.115
33 H171 H H6 N N N 0 5.711 2.09 -3.08
34 H211 H H7 N N N 0 6.97 0.924 2.55
35 H221 H H8 N N N 0 5.288 -0.562 3.494
36 H243 H H9 N N N 0 2.403 -2.409 -1.798
37 H241 H H10 N N N 0 4.075 -1.802 -1.872
38 H242 H H11 N N N 0 3.561 -2.832 -0.514
39 H261 H H12 N N N 0 -1.809 -1.755 -1.789
40 H262 H H13 N N N 0 -1.949 -3.309 -0.914
41 H281 H H14 N N N 0 -5.653 -0.486 -1.954
42 H042 H H15 N N N 0 -6.661 1.695 -1.624
43 H041 H H16 N N N 0 -6.188 2.719 -0.247
44 H061 H H17 N N N 0 -4.52 1.967 1.346
45 H071 H H18 N N N 0 -2.55 0.544 1.735
46 H111 H H19 N N N 0 0.465 -0.278 -0.996
47 H161 H H20 N N N 0 4.024 0.611 -2.133
48 H181 H H21 N N N 0 7.597 2.886 -1.719
49 H191 H H22 N N N 0 7.826 2.213 0.611
50 H231 H H23 N N N 0 3.401 -1.356 2.134
51 H252 H H24 N N N 0 0.355 -3.244 -0.203
52 H251 H H25 N N N 0 0.466 -2.532 -1.848
53 H271 H H26 N N N 0 -3.69 -1.919 -1.57
54 H2 H H27 N N N 0 -9.483 1.418 0.702



H43 : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C18 C C doub 1.36 N Y
2 C19 C20 C C sing 1.41 N Y
3 C18 C17 C C sing 1.39 N Y
4 C21 C20 C C sing 1.41 N Y
5 C21 C22 C C doub 1.36 N Y
6 C20 C15 C C doub 1.42 N Y
7 C22 C23 C C sing 1.39 N Y
8 C17 C16 C C doub 1.36 N Y
9 C15 C16 C C sing 1.41 N Y
10 C15 C14 C C sing 1.41 N Y
11 C23 C14 C C doub 1.36 N Y
12 C14 C13 C C sing 1.51 N N
13 C13 C24 C C sing 1.53 N N
14 C13 N12 C N sing 1.47 N N
15 N12 C11 N C sing 1.47 N N
16 C11 C10 C C sing 1.54 N N
17 C11 C25 C C sing 1.55 N N
18 C10 N9 C N sing 1.48 N N
19 N9 C26 N C sing 1.48 N N
20 N9 C8 N C sing 1.4 N N
21 C27 C8 C C doub 1.39 N Y
22 C27 C28 C C sing 1.38 N Y
23 C25 C26 C C sing 1.55 N N
24 C8 C7 C C sing 1.39 N Y
25 C28 C5 C C doub 1.38 N Y
26 O1 C2 O C doub 1.21 N N
27 C7 C6 C C doub 1.38 N Y
28 C5 C6 C C sing 1.38 N Y
29 C5 C4 C C sing 1.51 N N
30 C2 O3 C O sing 1.34 N N
31 C2 C4 C C sing 1.51 N N
32 C10 H102 C H sing 1.09 N N
33 C10 H101 C H sing 1.09 N N
34 N12 H1 N H sing 1.01 N N
35 C13 H131 C H sing 1.09 N N
36 C17 H171 C H sing 1.08 N N
37 C21 H211 C H sing 1.08 N N
38 C22 H221 C H sing 1.08 N N
39 C24 H243 C H sing 1.09 N N
40 C24 H241 C H sing 1.09 N N
41 C24 H242 C H sing 1.09 N N
42 C26 H261 C H sing 1.09 N N
43 C26 H262 C H sing 1.09 N N
44 C28 H281 C H sing 1.08 N N
45 C4 H042 C H sing 1.09 N N
46 C4 H041 C H sing 1.09 N N
47 C6 H061 C H sing 1.08 N N
48 C7 H071 C H sing 1.08 N N
49 C11 H111 C H sing 1.09 N N
50 C16 H161 C H sing 1.08 N N
51 C18 H181 C H sing 1.08 N N
52 C19 H191 C H sing 1.08 N N
53 C23 H231 C H sing 1.08 N N
54 C25 H252 C H sing 1.09 N N
55 C25 H251 C H sing 1.09 N N
56 C27 H271 C H sing 1.08 N N
57 O3 H2 O H sing 0.97 N N



H43 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
H43 7dd7 Open in New Window Bound ligand 2 1
H43 7m3g Open in New Window Bound ligand 2 1