Chemical Components in the PDB

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BEQ : Summary

Code

BEQ

One-letter code

X

Molecule name

N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-1-PROPANAMINIUM INNER SALT

Synonyms

N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE
COCOAMIDOPROPYLBETAINE

Systematic names

ProgramVersionName
ACDLabs 10.04 {[3-(dodecanoylamino)propyl](dimethyl)ammonio}acetate
OpenEye OEToolkits 1.5.0 2-[3-(dodecanoylamino)propyl-dimethyl-azaniumyl]ethanoate

Formula

C19 H38 N2 O3

Formal charge

0

Molecular weight

342.517 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C[N+](CCCNC(=O)CCCCCCCCCCC)(C)C
SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]

IUPAC InChI

InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)

IUPAC InChI key

MRUAUOIMASANKQ-UHFFFAOYSA-N
BEQ

wwPDB Information

Atom count

62 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-12

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned



BEQ : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 1 12.576 -5.579 6.417
2 CB C CB N N N 0 13.523 -5.432 7.616
3 CG C CG N N N 0 12.282 -7.073 6.222
4 CD C CD N N N 0 13.308 -5.07 5.167
5 CE C CE N N N 0 12.522 -5.137 3.865
6 OE1 O OE1 N N N -1 11.447 -4.478 3.828
7 OE2 O OE2 N N N 0 13.055 -5.857 2.973
8 C1 C C1 N N N 0 11.322 -4.819 6.639
9 C2 C C2 N N N 0 11.656 -3.34 6.788
10 C3 C C3 N N N 0 10.418 -2.492 7.069
11 N2 N N2 N N N 0 9.457 -2.609 5.996
12 C4 C C4 N N N 0 9.446 -1.77 4.89
13 O O O N N N 0 10.231 -0.847 4.691
14 C5 C C5 N N N 0 8.324 -2.129 3.931
15 C6 C C6 N N N 0 8.291 -1.219 2.705
16 C7 C C7 N N N 0 7.13 -1.578 1.777
17 C8 C C8 N N N 0 7.116 -0.689 0.533
18 C11 C C11 N N N 0 4.808 -0.493 -2.616
19 C9 C C9 N N N 0 5.973 -1.071 -0.411
20 C10 C C10 N N N 0 5.941 -0.16 -1.639
21 C12 C C12 N N N 0 4.712 0.402 -3.856
22 C13 C C13 N N N 0 3.529 0.056 -4.763
23 C14 C C14 N N N 0 3.44 0.948 -6.004
24 C15 C C15 N N N 0 2.225 0.657 -6.872
25 HB1 H 1HB N N N 0 12.939 -5.593 8.524
26 HB2 H 2HB N N N 0 14.308 -6.183 7.516
27 HB3 H 3HB N N N 0 13.939 -4.423 7.592
28 HG1 H 1HG N N N 0 13.124 -7.511 5.684
29 HG2 H 2HG N N N 0 12.17 -7.523 7.21
30 HG3 H 3HG N N N 0 11.359 -7.159 5.645
31 HD1 H 1HD N N N 0 13.586 -4.033 5.378
32 HD2 H 2HD N N N 0 14.217 -5.673 5.08
33 H11 H 1H1 N N N 0 10.859 -5.234 7.539
34 H12 H 2H1 N N N 0 10.68 -5.008 5.774
35 H21 H 1H2 N N N 0 12.391 -3.203 7.591
36 H22 H 2H2 N N N 0 12.123 -2.978 5.864
37 H51 H 1H5 N N N 0 7.374 -2.06 4.475
38 H31 H 1H3 N N N 0 9.947 -2.828 7.998
39 H32 H 2H3 N N N 0 10.695 -1.44 7.201
40 HN2 H HN2 N N N 0 8.752 -3.335 6.074
41 H52 H 2H5 N N N 0 8.46 -3.171 3.62
42 H61 H 1H6 N N N 0 9.239 -1.3 2.159
43 H62 H 2H6 N N N 0 8.199 -0.173 3.024
44 H71 H 1H7 N N N 0 6.181 -1.469 2.317
45 H72 H 2H7 N N N 0 7.212 -2.63 1.477
46 H81 H 1H8 N N N 0 7.01 0.361 0.832
47 H82 H 2H8 N N N 0 8.074 -0.78 0.006
48 H91 H 1H9 N N N 0 6.092 -2.113 -0.729
49 H92 H 2H9 N N N 0 5.024 -1.003 0.133
50 H101 H 1H10 N N N 0 6.891 -0.253 -2.18
51 H102 H 2H10 N N N 0 5.869 0.888 -1.324
52 H111 H 1H11 N N N 0 4.926 -1.535 -2.939
53 H112 H 2H11 N N N 0 3.852 -0.444 -2.08
54 H121 H 1H12 N N N 0 4.612 1.441 -3.517
55 H122 H 2H12 N N N 0 5.65 0.352 -4.418
56 H131 H 1H13 N N N 0 3.588 -0.991 -5.079
57 H132 H 2H13 N N N 0 2.597 0.165 -4.195
58 H141 H 1H14 N N N 0 3.393 1.994 -5.678
59 H142 H 2H14 N N N 0 4.351 0.844 -6.605
60 H151 H 1H15 N N N 0 2.285 -0.336 -7.326
61 H152 H 2H15 N N N 0 2.161 1.388 -7.685
62 H153 H 3H15 N N N 0 1.301 0.717 -6.289



BEQ : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 CB N C sing 1.53 N N
2 N1 CG N C sing 1.54 N N
3 N1 CD N C sing 1.54 N N
4 N1 C1 N C sing 1.48 N N
5 CB HB1 C H sing 1.09 N N
6 CB HB2 C H sing 1.09 N N
7 CB HB3 C H sing 1.09 N N
8 CG HG1 C H sing 1.09 N N
9 CG HG2 C H sing 1.09 N N
10 CG HG3 C H sing 1.09 N N
11 CD CE C C sing 1.52 N N
12 CD HD1 C H sing 1.09 N N
13 CD HD2 C H sing 1.09 N N
14 CE OE1 C O sing 1.26 N N
15 CE OE2 C O doub 1.26 N N
16 C1 C2 C C sing 1.52 N N
17 C1 H11 C H sing 1.09 N N
18 C1 H12 C H sing 1.09 N N
19 C2 C3 C C sing 1.53 N N
20 C2 H21 C H sing 1.1 N N
21 C2 H22 C H sing 1.1 N N
22 C3 N2 C N sing 1.45 N N
23 C3 H31 C H sing 1.09 N N
24 C3 H32 C H sing 1.1 N N
25 N2 C4 N C sing 1.39 N N
26 N2 HN2 N H sing 1.01 N N
27 C4 O C O doub 1.23 N N
28 C4 C5 C C sing 1.52 N N
29 C5 C6 C C sing 1.53 N N
30 C5 H51 C H sing 1.1 N N
31 C5 H52 C H sing 1.1 N N
32 C6 C7 C C sing 1.53 N N
33 C6 H61 C H sing 1.1 N N
34 C6 H62 C H sing 1.1 N N
35 C7 C8 C C sing 1.53 N N
36 C7 H71 C H sing 1.1 N N
37 C7 H72 C H sing 1.1 N N
38 C8 C9 C C sing 1.53 N N
39 C8 H81 C H sing 1.1 N N
40 C8 H82 C H sing 1.1 N N
41 C9 C10 C C sing 1.53 N N
42 C9 H91 C H sing 1.1 N N
43 C9 H92 C H sing 1.1 N N
44 C10 C11 C C sing 1.53 N N
45 C10 H101 C H sing 1.1 N N
46 C10 H102 C H sing 1.1 N N
47 C11 C12 C C sing 1.53 N N
48 C11 H111 C H sing 1.1 N N
49 C11 H112 C H sing 1.1 N N
50 C12 C13 C C sing 1.53 N N
51 C12 H121 C H sing 1.1 N N
52 C12 H122 C H sing 1.09 N N
53 C13 C14 C C sing 1.53 N N
54 C13 H131 C H sing 1.1 N N
55 C13 H132 C H sing 1.1 N N
56 C14 C15 C C sing 1.52 N N
57 C14 H141 C H sing 1.1 N N
58 C14 H142 C H sing 1.1 N N
59 C15 H151 C H sing 1.09 N N
60 C15 H152 C H sing 1.1 N N
61 C15 H153 C H sing 1.09 N N



BEQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BEQ 1ybk Open in New Window Bound ligand 1 1