Chemical Components in the PDB

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1EC : Summary

Code

1EC

One-letter code

X

Molecule name

[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.6 [(5R)-5-azanyl-5-carboxy-8-oxidanyl-octyl]-tris(oxidanyl)boranuide

Formula

C9 H21 B N O6

Formal charge

-1

Molecular weight

250.077 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
SMILES CACTVS 3.370 N[C](CCCO)(CCCC[B-](O)(O)O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 [B-](CCCCC(CCCO)(C(=O)O)N)(O)(O)O
Canonical SMILES CACTVS 3.370 N[C@@](CCCO)(CCCC[B-](O)(O)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [B-](CCCC[C@@](CCCO)(C(=O)O)N)(O)(O)O

IUPAC InChI

InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1

IUPAC InChI key

NLSMSWJRKXBPCL-SECBINFHSA-N
1EC

wwPDB Information

Atom count

38 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-02

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned



1EC : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O3 N N N 0 -1.155 -2.326 0.556
2 C1 C C1 N N N 0 -1.702 -1.369 -0.211
3 O2 O O2 N N N 0 -2.281 -1.668 -1.228
4 C5 C C5 R N N 0 -1.592 0.078 0.197
5 N16 N N16 N N N 0 -1.657 0.18 1.661
6 C15 C C15 N N N 0 -2.746 0.87 -0.42
7 C19 C C19 N N N 0 -4.072 0.383 0.168
8 C20 C C20 N N N 0 -5.226 1.175 -0.45
9 O21 O O21 N N N 0 -6.464 0.72 0.099
10 C6 C C6 N N N 0 -0.261 0.648 -0.296
11 C7 C C7 N N N 0 0.893 -0.145 0.322
12 C8 C C8 N N N 0 2.224 0.425 -0.171
13 C9 C C9 N N N 0 3.378 -0.367 0.446
14 B10 B B10 N N N -1 4.768 0.228 -0.068
15 O23 O O23 N N N 0 5.799 -0.48 0.483
16 O13 O O13 N N N 0 4.828 0.133 -1.431
17 O11 O O11 N N N 0 4.867 1.54 0.302
18 H1 H H1 N N N 0 -1.251 -3.239 0.253
19 H2 H H2 N N N 0 -1.586 1.141 1.96
20 H3 H H3 N N N 0 -2.498 -0.248 2.017
21 H5 H H5 N N N 0 -2.619 1.93 -0.199
22 H6 H H6 N N N 0 -2.752 0.723 -1.5
23 H7 H H7 N N N 0 -4.2 -0.677 -0.053
24 H8 H H8 N N N 0 -4.067 0.53 1.248
25 H9 H H9 N N N 0 -5.098 2.235 -0.229
26 H10 H H10 N N N 0 -5.231 1.027 -1.53
27 H11 H H11 N N N 0 -7.241 1.179 -0.248
28 H12 H H12 N N N 0 -0.213 0.572 -1.382
29 H13 H H13 N N N 0 -0.182 1.694 -0.001
30 H14 H H14 N N N 0 0.845 -0.069 1.408
31 H15 H H15 N N N 0 0.814 -1.191 0.027
32 H16 H H16 N N N 0 2.272 0.35 -1.258
33 H17 H H17 N N N 0 2.303 1.472 0.124
34 H18 H H18 N N N 0 3.331 -0.292 1.533
35 H19 H H19 N N N 0 3.3 -1.413 0.151
36 H20 H H20 N N N 0 5.819 -0.457 1.45
37 H21 H H21 N N N 0 4.125 0.613 -1.89
38 H22 H H22 N N N 0 5.688 1.967 0.022



1EC : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C1 O C doub 1.21 N N
2 C20 O21 C O sing 1.43 N N
3 C20 C19 C C sing 1.53 N N
4 C15 C19 C C sing 1.53 N N
5 C15 C5 C C sing 1.53 N N
6 O23 B10 O B sing 1.37 N N
7 C6 C5 C C sing 1.53 N N
8 C6 C7 C C sing 1.53 N N
9 C1 C5 C C sing 1.51 N N
10 C1 O3 C O sing 1.34 N N
11 C8 C7 C C sing 1.53 N N
12 C8 C9 C C sing 1.53 N N
13 C5 N16 C N sing 1.47 N N
14 C9 B10 C B sing 1.6 N N
15 B10 O11 B O sing 1.37 N N
16 B10 O13 B O sing 1.37 N N
17 O3 H1 O H sing 0.97 N N
18 N16 H2 N H sing 1.01 N N
19 N16 H3 N H sing 1.01 N N
20 C15 H5 C H sing 1.09 N N
21 C15 H6 C H sing 1.09 N N
22 C19 H7 C H sing 1.09 N N
23 C19 H8 C H sing 1.09 N N
24 C20 H9 C H sing 1.09 N N
25 C20 H10 C H sing 1.09 N N
26 O21 H11 O H sing 0.97 N N
27 C6 H12 C H sing 1.09 N N
28 C6 H13 C H sing 1.09 N N
29 C7 H14 C H sing 1.09 N N
30 C7 H15 C H sing 1.09 N N
31 C8 H16 C H sing 1.09 N N
32 C8 H17 C H sing 1.09 N N
33 C9 H18 C H sing 1.09 N N
34 C9 H19 C H sing 1.09 N N
35 O23 H20 O H sing 0.97 N N
36 O13 H21 O H sing 0.97 N N
37 O11 H22 O H sing 0.97 N N



1EC : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1EC 4ie1 Open in New Window Bound ligand 2 1
1EC 4ie2 Open in New Window Bound ligand 3 1