Chemical Components in the PDB

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BJ2 : Summary

Code

BJ2

One-letter code

X

Molecule name

(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Formula

C18 H28 N4 O8

Formal charge

0

Molecular weight

428.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CC(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C18H28N4O8/c1-9(15(25)22-7-3-5-12(22)17(27)28)20-14(18(29)30)11-4-2-6-21(11)16(26)10(19)8-13(23)24/h9-12,14,20H,2-8,19H2,1H3,(H,23,24)(H,27,28)(H,29,30)/t9-,10-,11-,12-,14-/m0/s1

IUPAC InChI key

AEFOOLCGQAWEBH-JNLQPACOSA-N
BJ2

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-05

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned



BJ2 : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 1.383 2.85 -0.559
2 C02 C C2 S N N 0 0.719 1.474 -0.49
3 C04 C C3 S N N 0 -1.641 2.004 -0.388
4 C05 C C4 N N N 0 -1.658 3.51 -0.428
5 C08 C C5 S N N 0 -2.917 1.498 0.289
6 C09 C C6 N N N 0 -2.98 2.014 1.742
7 C10 C C7 N N N 0 -3.568 0.805 2.516
8 C11 C C8 N N N 0 -2.927 -0.387 1.762
9 C13 C C9 N N N 0 -2.874 -0.801 -0.717
10 C15 C C10 S N N 0 -2.747 -2.288 -0.508
11 C17 C C11 N N N 0 -1.283 -2.642 -0.238
12 C18 C C12 N N N 0 -1.174 -4.108 0.091
13 C21 C C13 N N N 0 1.692 0.474 0.081
14 C24 C C14 N N N 0 3.316 0.887 -1.789
15 C25 C C15 N N N 0 4.333 -0.105 -2.405
16 C26 C C16 N N N 0 5.039 -0.654 -1.138
17 C27 C C17 S N N 0 3.898 -0.704 -0.1
18 C28 C C18 N N N 0 4.418 -0.293 1.254
19 N03 N N1 N N N 0 -0.47 1.546 0.37
20 N12 N N2 N N N 0 -2.904 0.029 0.345
21 N16 N N3 N N N 0 -3.208 -2.993 -1.712
22 N23 N N4 N N N 0 2.862 0.24 -0.545
23 O06 O O1 N N N 0 -2.241 4.148 -1.454
24 O07 O O2 N N N 0 -1.145 4.143 0.465
25 O14 O O3 N N N 0 -2.95 -0.351 -1.84
26 O19 O O4 N N N 0 0.025 -4.647 0.366
27 O20 O O5 N N N 0 -2.165 -4.799 0.109
28 O22 O O6 N N N 0 1.422 -0.119 1.104
29 O29 O O7 N N N 0 5.386 -1.009 1.847
30 O30 O O8 N N N 0 3.963 0.682 1.805
31 H011 H H1 N N N 0 1.678 3.162 0.442
32 H013 H H2 N N N 0 2.265 2.796 -1.198
33 H012 H H3 N N N 0 0.679 3.573 -0.972
34 H021 H H4 N N N 0 0.424 1.161 -1.492
35 H041 H H5 N N N 0 -1.591 1.614 -1.405
36 H081 H H6 N N N 0 -3.791 1.84 -0.264
37 H091 H H7 N N N 0 -1.983 2.258 2.108
38 H092 H H8 N N N 0 -3.638 2.88 1.815
39 H101 H H9 N N N 0 -3.257 0.82 3.56
40 H102 H H10 N N N 0 -4.655 0.78 2.434
41 H112 H H11 N N N 0 -1.914 -0.565 2.122
42 H111 H H12 N N N 0 -3.537 -1.283 1.885
43 H151 H H13 N N N 0 -3.357 -2.588 0.345
44 H172 H H14 N N N 0 -0.688 -2.423 -1.125
45 H171 H H15 N N N 0 -0.916 -2.052 0.601
46 H242 H H16 N N N 0 3.801 1.838 -1.567
47 H241 H H17 N N N 0 2.476 1.04 -2.467
48 H251 H H18 N N N 0 3.822 -0.904 -2.944
49 H252 H H19 N N N 0 5.04 0.412 -3.054
50 H262 H H20 N N N 0 5.438 -1.652 -1.32
51 H261 H H21 N N N 0 5.83 0.023 -0.813
52 H271 H H22 N N N 0 3.487 -1.712 -0.049
53 H031 H H23 N N N 0 -0.302 2.139 1.169
54 H162 H H25 N N N 0 -2.658 -2.731 -2.516
55 H161 H H26 N N N 0 -3.193 -3.992 -1.574
56 H3 H H28 N N N 0 -2.172 5.113 -1.468
57 H4 H H29 N N N 0 0.045 -5.591 0.572
58 H5 H H30 N N N 0 5.687 -0.707 2.714



BJ2 : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O20 C18 O C doub 1.21 N N
2 O19 C18 O C sing 1.34 N N
3 C18 C17 C C sing 1.51 N N
4 N16 C15 N C sing 1.47 N N
5 C15 C17 C C sing 1.53 N N
6 C15 C13 C C sing 1.51 N N
7 C13 O14 C O doub 1.21 N N
8 C13 N12 C N sing 1.35 N N
9 C11 N12 C N sing 1.48 N N
10 C11 C10 C C sing 1.55 N N
11 N12 C08 N C sing 1.47 N N
12 C10 C09 C C sing 1.55 N N
13 C09 C08 C C sing 1.54 N N
14 C08 C04 C C sing 1.53 N N
15 O07 C05 O C doub 1.21 N N
16 C05 O06 C O sing 1.34 N N
17 C05 C04 C C sing 1.51 N N
18 C04 N03 C N sing 1.47 N N
19 N03 C02 N C sing 1.47 N N
20 C02 C21 C C sing 1.51 N N
21 C02 C01 C C sing 1.53 N N
22 O22 C21 O C doub 1.21 N N
23 C21 N23 C N sing 1.35 N N
24 N23 C24 N C sing 1.47 N N
25 N23 C27 N C sing 1.47 N N
26 C24 C25 C C sing 1.55 N N
27 C27 C26 C C sing 1.54 N N
28 C27 C28 C C sing 1.51 N N
29 C25 C26 C C sing 1.55 N N
30 C28 O30 C O doub 1.21 N N
31 C28 O29 C O sing 1.34 N N
32 C01 H011 C H sing 1.09 N N
33 C01 H013 C H sing 1.09 N N
34 C01 H012 C H sing 1.09 N N
35 C02 H021 C H sing 1.09 N N
36 C04 H041 C H sing 1.09 N N
37 C08 H081 C H sing 1.09 N N
38 C09 H091 C H sing 1.09 N N
39 C09 H092 C H sing 1.09 N N
40 C10 H101 C H sing 1.09 N N
41 C10 H102 C H sing 1.09 N N
42 C11 H112 C H sing 1.09 N N
43 C11 H111 C H sing 1.09 N N
44 C15 H151 C H sing 1.09 N N
45 C17 H172 C H sing 1.09 N N
46 C17 H171 C H sing 1.09 N N
47 C24 H242 C H sing 1.09 N N
48 C24 H241 C H sing 1.09 N N
49 C25 H251 C H sing 1.09 N N
50 C25 H252 C H sing 1.09 N N
51 C26 H262 C H sing 1.09 N N
52 C26 H261 C H sing 1.09 N N
53 C27 H271 C H sing 1.09 N N
54 N03 H031 N H sing 1.01 N N
55 N16 H162 N H sing 1.01 N N
56 N16 H161 N H sing 1.01 N N
57 O06 H3 O H sing 0.97 N N
58 O19 H4 O H sing 0.97 N N
59 O29 H5 O H sing 0.97 N N



BJ2 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
BJ2 6en5 Open in New Window Bound ligand 4 1
BJ2 6en6 Open in New Window Bound ligand 4 1
BJ2 6tt3 Open in New Window Bound ligand 2 1