Chemical Components in the PDB

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B94 : Summary

Code

B94

One-letter code

X

Molecule name

(3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid

Formula

C26 H30 Cl N5 O9

Formal charge

0

Molecular weight

591.997 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O
SMILES OpenEye OEToolkits 1.7.0 CC(=O)C(CC(=O)O)NC(=O)C1C=CC(N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.352 CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@H](N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1

IUPAC InChI key

FCUBCMCZKNHBIS-UFYCRDLUSA-N
B94

wwPDB Information

Atom count

71 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



B94 : Atoms of Molecule

Total Number of Atoms: 71
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 8.262 -0.661 -0.224
2 C2 C C2 N N N 0 6.929 -1.259 -0.594
3 O3 O O3 N N N 0 6.562 -1.251 -1.745
4 C4 C C4 S N N 0 6.053 -1.867 0.471
5 C5 C C5 N N N 0 6.623 -3.224 0.887
6 C6 C C6 N N N 0 5.82 -3.776 2.036
7 O7 O O7 N N N 0 6.141 -4.965 2.57
8 O8 O O8 N N N 0 4.886 -3.148 2.477
9 N9 N N9 N N N 0 4.698 -2.047 -0.055
10 C10 C C10 N N N 0 3.818 -1.027 -0.015
11 O11 O O11 N N N 0 4.148 0.04 0.458
12 C12 C C12 S N N 0 2.424 -1.213 -0.556
13 C13 C C13 N N N 0 2.484 -1.528 -2.033
14 C14 C C14 N N N 0 1.51 -1.232 -2.851
15 C15 C C15 R N N 0 0.242 -0.552 -2.386
16 C16 C C16 N N N 0 -0.758 -1.599 -1.892
17 N29 N N29 N N N 0 0.603 0.349 -1.287
18 N30 N N30 N N N 0 1.66 0.029 -0.401
19 C31 C C31 N N N 0 1.75 1.024 0.48
20 O32 O O32 N N N 0 2.547 1.096 1.395
21 N33 N N33 N N N 0 0.802 1.939 0.18
22 C34 C C34 N N N 0 0.567 3.187 0.911
23 C35 C C35 N N N 0 1.418 4.303 0.3
24 C36 C C36 N N N 0 1.172 5.606 1.063
25 C37 C C37 N N N 0 2.01 6.705 0.462
26 O38 O O38 N N N 0 2.729 6.47 -0.48
27 O39 O O39 N N N 0 1.957 7.945 0.973
28 C40 C C40 N N N 0 0.105 1.522 -0.899
29 O41 O O41 N N N 0 -0.816 2.114 -1.425
30 C18 C C18 N N N 0 -2.081 -0.915 -1.541
31 N5 N N5 N N N 0 -3.039 -1.917 -1.068
32 C19 C C19 N N N 0 -4.28 -1.542 -0.699
33 C20 C C20 N N N 0 -5.265 -2.573 -0.213
34 O9 O O9 N N N 0 -4.603 -0.375 -0.759
35 C21 C C21 N Y N 0 -6.568 -1.899 0.133
36 C22 C C22 N Y N 0 -7.548 -1.754 -0.831
37 C23 C C23 N Y N 0 -8.743 -1.136 -0.514
38 C24 C C24 N Y N 0 -8.958 -0.662 0.768
39 C25 C C25 N Y N 0 -7.977 -0.808 1.732
40 C26 C C26 N Y N 0 -6.785 -1.431 1.416
41 CL1 CL CL1 N N N 0 -10.459 0.115 1.167
42 H1 H H1 N N N 0 8.891 -1.428 0.229
43 H1A H H1A N N N 0 8.748 -0.274 -1.119
44 H1B H H1B N N N 0 8.11 0.15 0.488
45 H4 H H4 N N N 0 6.022 -1.205 1.337
46 H5 H H5 N N N 0 6.573 -3.914 0.044
47 H5A H H5A N N N 0 7.662 -3.103 1.195
48 HO7 H HO7 N N N 0 5.596 -5.278 3.306
49 HN9 H HN9 N N N 0 4.434 -2.901 -0.433
50 H12 H H12 N N N 0 1.925 -2.023 -0.024
51 H13 H H13 N N N 0 3.365 -2.014 -2.426
52 H14 H H14 N N N 0 1.613 -1.483 -3.896
53 H15 H H15 N N N 0 -0.193 0.02 -3.205
54 H16 H H16 N N N 0 -0.928 -2.337 -2.675
55 H16A H H16A N N N 0 -0.359 -2.094 -1.007
56 H34 H H34 N N N 0 -0.487 3.455 0.843
57 H34A H H34A N N N 0 0.841 3.052 1.957
58 H35 H H35 N N N 0 2.472 4.035 0.368
59 H35A H H35A N N N 0 1.144 4.437 -0.746
60 H36 H H36 N N N 0 0.118 5.874 0.995
61 H36A H H36A N N N 0 1.446 5.472 2.11
62 HO39 H HO39 N N N 0 2.512 8.617 0.554
63 H22 H H22 N N N 0 -1.911 -0.176 -0.757
64 H23 H H23 N N N 0 -2.48 -0.419 -2.426
65 H24 H H24 N N N 0 -2.78 -2.851 -1.02
66 H25 H H25 N N N 0 -5.435 -3.312 -0.996
67 H26 H H26 N N N 0 -4.866 -3.068 0.673
68 H27 H H27 N N N 0 -7.38 -2.123 -1.832
69 H28 H H28 N N N 0 -9.509 -1.022 -1.267
70 H29 H H29 N N N 0 -8.144 -0.439 2.734
71 H30 H H30 N N N 0 -6.02 -1.549 2.17



B94 : Chemical Bonds

Total Number of Bonds: 73
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C sing 1.51 N N
2 C2 C4 C C sing 1.51 N N
3 O3 C2 O C doub 1.21 N N
4 C4 N9 C N sing 1.46 N N
5 C5 C4 C C sing 1.53 N N
6 C5 C6 C C sing 1.51 N N
7 C6 O7 C O sing 1.34 N N
8 O8 C6 O C doub 1.21 N N
9 N9 C10 N C sing 1.35 N N
10 C10 O11 C O doub 1.21 N N
11 C10 C12 C C sing 1.51 N N
12 C12 N30 C N sing 1.47 N N
13 C13 C12 C C sing 1.51 N N
14 C13 C14 C C doub 1.31 N N
15 C14 C15 C C sing 1.51 N N
16 C15 N29 C N sing 1.47 N N
17 C15 C16 C C sing 1.53 N N
18 N29 C40 N C sing 1.33 N N
19 N30 N29 N N sing 1.42 N N
20 N30 C31 N C sing 1.33 N N
21 C31 N33 C N sing 1.35 N N
22 O32 C31 O C doub 1.22 N N
23 N33 C40 N C sing 1.35 N N
24 N33 C34 N C sing 1.47 N N
25 C35 C34 C C sing 1.53 N N
26 C35 C36 C C sing 1.53 N N
27 C36 C37 C C sing 1.51 N N
28 C37 O39 C O sing 1.34 N N
29 O38 C37 O C doub 1.21 N N
30 C40 O41 C O doub 1.21 N N
31 C16 C18 C C sing 1.53 N N
32 C18 N5 C N sing 1.46 N N
33 N5 C19 N C sing 1.35 N N
34 C19 C20 C C sing 1.51 N N
35 C19 O9 C O doub 1.21 N N
36 C20 C21 C C sing 1.51 N N
37 C21 C22 C C doub 1.38 N Y
38 C21 C26 C C sing 1.38 N Y
39 C22 C23 C C sing 1.38 N Y
40 C23 C24 C C doub 1.38 N Y
41 C24 C25 C C sing 1.38 N Y
42 C25 C26 C C doub 1.38 N Y
43 C24 CL1 C CL sing 1.74 N N
44 C1 H1 C H sing 1.09 N N
45 C1 H1A C H sing 1.09 N N
46 C1 H1B C H sing 1.09 N N
47 C4 H4 C H sing 1.09 N N
48 C5 H5 C H sing 1.09 N N
49 C5 H5A C H sing 1.09 N N
50 O7 HO7 O H sing 0.97 N N
51 N9 HN9 N H sing 0.97 N N
52 C12 H12 C H sing 1.09 N N
53 C13 H13 C H sing 1.08 N N
54 C14 H14 C H sing 1.08 N N
55 C15 H15 C H sing 1.09 N N
56 C16 H16 C H sing 1.09 N N
57 C16 H16A C H sing 1.09 N N
58 C34 H34 C H sing 1.09 N N
59 C34 H34A C H sing 1.09 N N
60 C35 H35 C H sing 1.09 N N
61 C35 H35A C H sing 1.09 N N
62 C36 H36 C H sing 1.09 N N
63 C36 H36A C H sing 1.09 N N
64 O39 HO39 O H sing 0.97 N N
65 C18 H22 C H sing 1.09 N N
66 C18 H23 C H sing 1.09 N N
67 N5 H24 N H sing 0.97 N N
68 C20 H25 C H sing 1.09 N N
69 C20 H26 C H sing 1.09 N N
70 C22 H27 C H sing 1.08 N N
71 C23 H28 C H sing 1.08 N N
72 C25 H29 C H sing 1.08 N N
73 C26 H30 C H sing 1.08 N N



B94 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
B94 3kjq Open in New Window Bound ligand 2 1