Chemical Components in the PDB

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0ZW : Summary

Code

0ZW

One-letter code

X

Molecule name

N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
OpenEye OEToolkits 1.5.0 [(5R)-5-(hydroxy-(3-hydroxypropoxy)boranyl)-5-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]azanium

Formula

C21 H44 B N4 O7

Formal charge

1

Molecular weight

475.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])B(O)OCCCO
SMILES OpenEye OEToolkits 1.5.0 B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OCCCO
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OCCCO

IUPAC InChI

InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1

IUPAC InChI key

JPOFXBAJTXFLAJ-ULQDDVLXSA-O
0ZW

wwPDB Information

Atom count

77 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-18

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned



0ZW : Atoms of Molecule

Total Number of Atoms: 77
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 6.581 -0.339 1.405
2 C C C1 N N N 0 6.49 0.263 0.353
3 O2 O O2 N N N 0 7.603 0.612 -0.32
4 CT C C2 N N N 0 8.875 0.235 0.269
5 C1 C C3 N N N 0 8.941 -1.286 0.412
6 C2 C C4 N N N 0 10.016 0.713 -0.632
7 C3 C C5 N N N 0 9.01 0.883 1.649
8 N N N1 N N N 0 5.277 0.577 -0.142
9 CA C C6 S N N 0 4.066 0.192 0.588
10 C4 C C7 N N N 0 2.913 0.081 -0.375
11 O O O4 N N N 0 3.085 0.301 -1.555
12 CB C C8 N N N 0 3.748 1.253 1.644
13 N1 N N2 N N N 0 1.69 -0.264 0.074
14 CA1 C C9 S N N 0 0.569 -0.372 -0.862
15 C5 C C10 N N N 0 -0.726 -0.155 -0.123
16 O3 O O6 N N N 0 -0.766 -0.285 1.082
17 CB1 C C11 N N N 0 0.567 -1.765 -1.496
18 CG1 C C12 N N N 0 1.826 -1.939 -2.348
19 CG2 C C13 N N N 0 0.545 -2.826 -0.395
20 N2 N N3 N N N 0 -1.841 0.184 -0.801
21 CA2 C C14 S N N 0 -3.074 0.495 -0.074
22 CB2 C C15 N N N 0 -3.709 1.756 -0.663
23 CG C C16 N N N 0 -4.997 2.081 0.096
24 CD C C17 N N N 0 -5.632 3.342 -0.493
25 CE C C18 N N N 0 -6.92 3.667 0.266
26 NZ N N4 N N N 1 -7.53 4.878 -0.299
27 B B B1 N N N 0 -4.076 -0.706 -0.207
28 O4 O O8 N N N 0 -3.709 -1.859 -0.95
29 C11 C C19 N N N 0 -6.158 -1.802 0.214
30 O11 O O10 N N N 0 -5.35 -0.64 0.417
31 C21 C C20 N N N 0 -7.5 -1.621 0.927
32 C31 C C21 N N N 0 -8.365 -2.864 0.709
33 O31 O O11 N N N 0 -9.618 -2.695 1.375
34 H11 H H1 N N N 0 8.845 -1.748 -0.571
35 H12 H H2 N N N 0 9.897 -1.569 0.854
36 H13 H H3 N N N 0 8.129 -1.627 1.054
37 H21 H H4 N N N 0 9.969 1.797 -0.734
38 H22 H H5 N N N 0 10.971 0.431 -0.19
39 H23 H H6 N N N 0 9.92 0.252 -1.615
40 H31 H H7 N N N 0 8.198 0.543 2.291
41 H32 H H8 N N N 0 9.965 0.601 2.091
42 H33 H H9 N N N 0 8.963 1.967 1.547
43 H H H11 N N N 0 5.205 1.058 -0.981
44 HA H H13 N N N 0 4.226 -0.769 1.076
45 HB1 H H14 N N N 0 3.588 2.215 1.156
46 HB2 H H15 N N N 0 2.848 0.967 2.187
47 HB3 H H16 N N N 0 4.582 1.334 2.341
48 H1 H H18 N N N 0 1.552 -0.44 1.018
49 HA1 H H20 N N N 0 0.673 0.382 -1.642
50 HB H H21 N N N 0 -0.316 -1.876 -2.126
51 HG11 H H22 N N N 0 2.704 -1.936 -1.703
52 HG12 H H23 N N N 0 1.773 -2.886 -2.885
53 HG13 H H24 N N N 0 1.898 -1.119 -3.063
54 HG21 H H25 N N N 0 -0.352 -2.702 0.212
55 HG22 H H26 N N N 0 0.544 -3.819 -0.847
56 HG23 H H27 N N N 0 1.428 -2.715 0.235
57 HN1 H H29 N N N 0 -1.826 0.222 -1.77
58 HA2 H H31 N N N 0 -2.844 0.661 0.978
59 HB11 H H32 N N N 0 -3.013 2.59 -0.571
60 HB21 H H33 N N N 0 -3.939 1.59 -1.715
61 HG1 H H34 N N N 0 -5.693 1.247 0.004
62 HG2 H H35 N N N 0 -4.767 2.247 1.148
63 HD1 H H36 N N N 0 -4.936 4.176 -0.401
64 HD2 H H37 N N N 0 -5.862 3.175 -1.545
65 HE1 H H38 N N N 0 -7.616 2.833 0.174
66 HE2 H H39 N N N 0 -6.69 3.833 1.319
67 HZ1 H H40 N N N 0 -8.379 5.092 0.201
68 HZ2 H H41 N N N 0 -6.886 5.65 -0.214
69 HZ3 H H42 N N N 0 -7.743 4.724 -1.273
70 HO H H43 N N N 0 -4.391 -2.545 -0.975
71 H111 H H45 N N N 0 -6.329 -1.943 -0.853
72 H121 H H46 N N N 0 -5.647 -2.675 0.619
73 H211 H H48 N N N 0 -7.328 -1.479 1.994
74 H221 H H49 N N N 0 -8.011 -0.747 0.522
75 H311 H H50 N N N 0 -8.536 -3.005 -0.358
76 H321 H H51 N N N 0 -7.853 -3.737 1.114
77 HO3 H H52 N N N 0 -10.218 -3.447 1.279



0ZW : Chemical Bonds

Total Number of Bonds: 76
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C O C doub 1.22 N N
2 C O2 C O sing 1.35 N N
3 O2 CT O C sing 1.45 N N
4 CT C1 C C sing 1.53 N N
5 CT C2 C C sing 1.53 N N
6 CT C3 C C sing 1.53 N N
7 C1 H11 C H sing 1.09 N N
8 C1 H12 C H sing 1.09 N N
9 C1 H13 C H sing 1.09 N N
10 C2 H21 C H sing 1.09 N N
11 C2 H22 C H sing 1.09 N N
12 C2 H23 C H sing 1.09 N N
13 C3 H31 C H sing 1.09 N N
14 C3 H32 C H sing 1.09 N N
15 C3 H33 C H sing 1.09 N N
16 N CA N C sing 1.47 N N
17 N H N H sing 0.97 N N
18 CA C4 C C sing 1.51 N N
19 CA CB C C sing 1.53 N N
20 CA HA C H sing 1.09 N N
21 C4 O C O doub 1.21 N N
22 CB HB1 C H sing 1.09 N N
23 CB HB2 C H sing 1.09 N N
24 CB HB3 C H sing 1.09 N N
25 N1 CA1 N C sing 1.46 N N
26 N1 H1 N H sing 0.97 N N
27 CA1 C5 C C sing 1.51 N N
28 CA1 CB1 C C sing 1.53 N N
29 CA1 HA1 C H sing 1.09 N N
30 C5 O3 C O doub 1.21 N N
31 CB1 CG1 C C sing 1.53 N N
32 CB1 CG2 C C sing 1.53 N N
33 CB1 HB C H sing 1.09 N N
34 CG1 HG11 C H sing 1.09 N N
35 CG1 HG12 C H sing 1.09 N N
36 CG1 HG13 C H sing 1.09 N N
37 CG2 HG21 C H sing 1.09 N N
38 CG2 HG22 C H sing 1.09 N N
39 CG2 HG23 C H sing 1.09 N N
40 N2 CA2 N C sing 1.46 N N
41 N2 HN1 N H sing 0.97 N N
42 CA2 CB2 C C sing 1.53 N N
43 CA2 B C B sing 1.57 N N
44 CA2 HA2 C H sing 1.09 N N
45 CB2 CG C C sing 1.53 N N
46 CB2 HB11 C H sing 1.09 N N
47 CB2 HB21 C H sing 1.09 N N
48 CG CD C C sing 1.53 N N
49 CG HG1 C H sing 1.09 N N
50 CG HG2 C H sing 1.09 N N
51 CD CE C C sing 1.53 N N
52 CD HD1 C H sing 1.09 N N
53 CD HD2 C H sing 1.09 N N
54 CE NZ C N sing 1.47 N N
55 CE HE1 C H sing 1.09 N N
56 CE HE2 C H sing 1.09 N N
57 NZ HZ1 N H sing 1.01 N N
58 NZ HZ2 N H sing 1.01 N N
59 NZ HZ3 N H sing 1.01 N N
60 B O4 B O sing 1.42 N N
61 O4 HO O H sing 0.97 N N
62 C11 O11 C O sing 1.43 N N
63 C11 C21 C C sing 1.53 N N
64 C11 H111 C H sing 1.09 N N
65 C11 H121 C H sing 1.09 N N
66 C21 C31 C C sing 1.53 N N
67 C21 H211 C H sing 1.09 N N
68 C21 H221 C H sing 1.09 N N
69 C31 O31 C O sing 1.43 N N
70 C31 H311 C H sing 1.09 N N
71 C31 H321 C H sing 1.09 N N
72 O31 HO3 O H sing 0.97 N N
73 C N C N sing 1.35 N N
74 C4 N1 C N sing 1.35 N N
75 C5 N2 C N sing 1.35 N N
76 B O11 B O sing 1.42 N N



0ZW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0ZW 1btw Open in New Window Bound ligand 1 1