Chemical Components in the PDB

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E42 : Summary

Code

E42

One-letter code

X

Molecule name

(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name)
OpenEye OEToolkits 1.9.2 (2R)-2-azanyl-3-[3-(3-hydroxyphenyl)phenyl]propanoic acid

Formula

C15 H15 N O3

Formal charge

0

Molecular weight

257.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1CC(C(=O)O)N)c2cccc(c2)O
SMILES CACTVS 3.385 N[CH](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)c2cccc(c2)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)c2cccc(c2)O)C[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1

IUPAC InChI key

KLQKIRKWYATAMF-CQSZACIVSA-N
E42

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-02

Last modified at

2015-12-24

Status

Released

Obsoleted

Not Assigned



E42 : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.138 0.046 0.477
2 C2 C C2 N Y N 0 1.286 0.805 0.585
3 C3 C C3 N Y N 0 1.226 2.179 0.437
4 C4 C C4 N Y N 0 0.018 2.8 0.178
5 C5 C C5 N Y N 0 -1.136 2.051 0.068
6 C6 C C6 N Y N 0 -1.082 0.666 0.217
7 C7 C C7 N Y N 0 -4.627 -1.664 -0.119
8 C8 C C8 N Y N 0 -3.418 -2.28 0.139
9 C9 C C9 N Y N 0 -2.265 -1.528 0.249
10 C10 C C10 N Y N 0 -2.32 -0.144 0.099
11 C11 C C11 N Y N 0 -3.539 0.477 -0.161
12 C12 C C12 N Y N 0 -4.69 -0.285 -0.269
13 O1 O O1 N N N 0 -5.882 0.317 -0.522
14 C13 C C13 N N N 0 2.606 0.135 0.867
15 C14 C C14 R N N 0 3.282 -0.235 -0.455
16 N1 N N1 N N N 0 3.617 0.989 -1.194
17 C15 C C15 N N N 0 4.542 -1.013 -0.174
18 O2 O O2 N N N 0 4.472 -2.321 0.119
19 O3 O O3 N N N 0 5.615 -0.459 -0.212
20 H1 H H1 N N N 0 0.186 -1.027 0.589
21 H2 H H2 N N N 0 2.127 2.769 0.523
22 H3 H H3 N N N 0 -0.023 3.873 0.063
23 H4 H H4 N N N 0 -2.079 2.537 -0.133
24 H5 H H5 N N N 0 -5.526 -2.257 -0.209
25 H6 H H6 N N N 0 -3.374 -3.353 0.255
26 H7 H H7 N N N 0 -1.321 -2.013 0.45
27 H8 H H8 N N N 0 -3.587 1.549 -0.277
28 H9 H H9 N N N 0 -6.367 0.579 0.272
29 H10 H H10 N N N 0 3.248 0.818 1.424
30 H11 H H11 N N N 0 2.438 -0.767 1.454
31 H12 H H12 N N N 0 2.604 -0.845 -1.051
32 H13 H H13 N N N 0 4.245 1.572 -0.661
33 H14 H H14 N N N 0 4.006 0.771 -2.099
34 H16 H H16 N N N 0 5.307 -2.778 0.291



E42 : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C8 C C doub 1.38 N Y
2 C7 C12 C C sing 1.39 N Y
3 C8 C9 C C sing 1.38 N Y
4 O1 C12 O C sing 1.36 N N
5 C12 C11 C C doub 1.38 N Y
6 C9 C10 C C doub 1.39 N Y
7 C11 C10 C C sing 1.39 N Y
8 C10 C6 C C sing 1.48 N N
9 C1 C6 C C doub 1.39 N Y
10 C1 C2 C C sing 1.38 N Y
11 C6 C5 C C sing 1.39 N Y
12 C13 C2 C C sing 1.51 N N
13 C13 C14 C C sing 1.53 N N
14 N1 C14 N C sing 1.47 N N
15 C2 C3 C C doub 1.38 N Y
16 C14 C15 C C sing 1.51 N N
17 C5 C4 C C doub 1.38 N Y
18 C3 C4 C C sing 1.38 N Y
19 C15 O3 C O doub 1.21 N N
20 C15 O2 C O sing 1.34 N N
21 C1 H1 C H sing 1.08 N N
22 C3 H2 C H sing 1.08 N N
23 C4 H3 C H sing 1.08 N N
24 C5 H4 C H sing 1.08 N N
25 C7 H5 C H sing 1.08 N N
26 C8 H6 C H sing 1.08 N N
27 C9 H7 C H sing 1.08 N N
28 C11 H8 C H sing 1.08 N N
29 O1 H9 O H sing 0.97 N N
30 C13 H10 C H sing 1.09 N N
31 C13 H11 C H sing 1.09 N N
32 C14 H12 C H sing 1.09 N N
33 N1 H13 N H sing 1.01 N N
34 N1 H14 N H sing 1.01 N N
35 O2 H16 O H sing 0.97 N N



E42 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E42 5cbs Open in New Window Bound ligand 4 1