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7B6 : Summary

Code

7B6

One-letter code

X

Molecule name

(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

Formula

C23 H40 N4 O4

Formal charge

0

Molecular weight

436.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH](NC(=O)N[CH](CC1CCCCC1)C(=O)N[CH]2C[CH]3CC[CH]2C3)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)CC(C(=O)NC2CC3CCC2C3)NC(=O)NC(CCCCN)C(=O)O
Canonical SMILES CACTVS 3.385 NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)C[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)NC(=O)N[C@@H](CCCCN)C(=O)O

IUPAC InChI

InChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,17+,18-,19-,20+/m0/s1

IUPAC InChI key

HKPGTWCJLYFZSN-LJDSDSDDSA-N
7B6

wwPDB Information

Atom count

71 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-28

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned



7B6 : 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 C2 C C1 N N N 0 -6.389 -0.224 2.657
2 C3 C C2 N N N 0 -6.133 0.849 1.596
3 C7 C C3 N N N 0 -3.138 2.229 -2.131
4 C8 C C4 N N N 0 5.93 -0.37 1.489
5 C10 C C5 S N N 0 7.103 0.221 0.649
6 C11 C C6 N N N 0 -1.061 0.598 -0.372
7 C14 C C7 R N N 0 1.206 -0.114 0.169
8 C15 C C8 N N N 0 2.394 0.545 0.821
9 C19 C C9 R N N 0 5.363 1.755 0.392
10 C20 C C10 N N N 0 5.493 1.069 -1.003
11 C21 C C11 N N N 0 1.046 -1.534 0.715
12 C22 C C12 N N N 0 -0.081 -2.245 -0.036
13 C24 C C13 N N N 0 -0.814 -3.129 -2.255
14 C27 C C14 N N N 0 6.862 1.758 0.855
15 C26 C C15 N N N 0 6.646 0.054 -0.832
16 C18 C C16 S N N 0 4.776 0.645 1.322
17 N17 N N1 N N N 0 3.621 0.005 0.687
18 O16 O O1 N N N 0 2.245 1.561 1.467
19 C23 C C17 N N N 0 0.313 -2.418 -1.504
20 C25 C C18 N N N 0 -1.057 -4.503 -1.628
21 C28 C C19 N N N 0 -1.452 -4.331 -0.16
22 C29 C C20 N N N 0 -0.324 -3.619 0.591
23 N13 N N2 N N N 0 -0.003 0.66 0.461
24 O12 O O2 N N N 0 -1.012 -0.101 -1.365
25 N10 N N3 N N N 0 -2.174 1.31 -0.103
26 C6 C C21 S N N 0 -3.324 1.242 -1.008
27 O8 O O3 N N N 0 -4.074 2.342 -3.087
28 O9 O O4 N N N 0 -2.146 2.918 -2.172
29 C5 C C22 N N N 0 -4.6 1.582 -0.236
30 C4 C C23 N N N 0 -4.856 0.509 0.824
31 N1 N N4 N N N 0 -7.615 0.103 3.397
32 H1 H H1 N N N 0 -6.504 -1.193 2.172
33 H2 H H2 N N N 0 -5.546 -0.26 3.347
34 H3 H H3 N N N 0 -6.976 0.885 0.905
35 H4 H H4 N N N 0 -6.018 1.819 2.08
36 H5 H H5 N N N 0 5.638 -1.345 1.1
37 H6 H H6 N N N 0 6.217 -0.45 2.538
38 H7 H H7 N N N 0 8.098 -0.157 0.887
39 H8 H H8 N N N 0 1.359 -0.154 -0.91
40 H9 H H9 N N N 0 4.842 2.712 0.405
41 H10 H H10 N N N 0 4.568 0.554 -1.261
42 H11 H H11 N N N 0 5.745 1.805 -1.766
43 H12 H H12 N N N 0 1.978 -2.083 0.576
44 H13 H H13 N N N 0 0.804 -1.49 1.776
45 H14 H H14 N N N 0 -0.992 -1.65 0.028
46 H15 H H15 N N N 0 -1.725 -2.534 -2.191
47 H16 H H16 N N N 0 -0.533 -3.252 -3.301
48 H17 H H17 N N N 0 6.967 2.053 1.899
49 H18 H H18 N N N 0 7.491 2.361 0.2
50 H19 H H19 N N N 0 7.465 0.29 -1.512
51 H20 H H20 N N N 0 6.288 -0.961 -1.007
52 H21 H H21 N N N 0 4.496 1.067 2.286
53 H22 H H22 N N N 0 3.74 -0.808 0.171
54 H23 H H23 N N N 0 0.486 -1.439 -1.952
55 H24 H H24 N N N 0 1.224 -3.013 -1.568
56 H25 H H25 N N N 0 -1.86 -5.01 -2.162
57 H26 H H26 N N N 0 -0.146 -5.098 -1.692
58 H27 H H27 N N N 0 -2.363 -3.736 -0.095
59 H28 H H28 N N N 0 -1.625 -5.31 0.288
60 H29 H H29 N N N 0 0.587 -4.214 0.527
61 H30 H H30 N N N 0 -0.605 -3.497 1.637
62 H31 H H31 N N N 0 -0.042 1.218 1.254
63 H32 H H32 N N N 0 -2.213 1.867 0.69
64 H33 H H33 N N N 0 -3.404 0.235 -1.418
65 H34 H H34 N N N 0 -3.91 2.989 -3.787
66 H35 H H35 N N N 0 -4.485 2.551 0.248
67 H36 H H36 N N N 0 -5.443 1.618 -0.927
68 H37 H H37 N N N 0 -4.013 0.473 1.515
69 H38 H H38 N N N 0 -4.971 -0.461 0.34
70 H39 H H39 N N N 0 -7.806 -0.591 4.104
71 H40 H H40 N N N 0 -7.558 1.025 3.802



7B6 : 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 C27 C19 C C sing 1.57 N N
2 C27 C10 C C sing 1.57 N N
3 C19 C18 C C sing 1.56 N N
4 C19 C20 C C sing 1.56 N N
5 O16 C15 O C doub 1.21 N N
6 C18 C8 C C sing 1.55 N N
7 C18 N17 C N sing 1.47 N N
8 C10 C8 C C sing 1.56 N N
9 C10 C26 C C sing 1.56 N N
10 C20 C26 C C sing 1.55 N N
11 C15 N17 C N sing 1.35 N N
12 C15 C14 C C sing 1.51 N N
13 C23 C24 C C sing 1.53 N N
14 C23 C22 C C sing 1.53 N N
15 C24 C25 C C sing 1.53 N N
16 C14 C21 C C sing 1.53 N N
17 C14 N13 C N sing 1.46 N N
18 O12 C11 O C doub 1.22 N N
19 C21 C22 C C sing 1.53 N N
20 C22 C29 C C sing 1.53 N N
21 O9 C7 O C doub 1.21 N N
22 O8 C7 O C sing 1.34 N N
23 C25 C28 C C sing 1.53 N N
24 C11 N13 C N sing 1.35 N N
25 C11 N10 C N sing 1.35 N N
26 C7 C6 C C sing 1.51 N N
27 C29 C28 C C sing 1.53 N N
28 N10 C6 N C sing 1.46 N N
29 C6 C5 C C sing 1.53 N N
30 C5 C4 C C sing 1.53 N N
31 C4 C3 C C sing 1.53 N N
32 N1 C2 N C sing 1.47 N N
33 C3 C2 C C sing 1.53 N N
34 C2 H1 C H sing 1.09 N N
35 C2 H2 C H sing 1.09 N N
36 C3 H3 C H sing 1.09 N N
37 C3 H4 C H sing 1.09 N N
38 C8 H5 C H sing 1.09 N N
39 C8 H6 C H sing 1.09 N N
40 C10 H7 C H sing 1.09 N N
41 C14 H8 C H sing 1.09 N N
42 C19 H9 C H sing 1.09 N N
43 C20 H10 C H sing 1.09 N N
44 C20 H11 C H sing 1.09 N N
45 C21 H12 C H sing 1.09 N N
46 C21 H13 C H sing 1.09 N N
47 C22 H14 C H sing 1.09 N N
48 C24 H15 C H sing 1.09 N N
49 C24 H16 C H sing 1.09 N N
50 C27 H17 C H sing 1.09 N N
51 C27 H18 C H sing 1.09 N N
52 C26 H19 C H sing 1.09 N N
53 C26 H20 C H sing 1.09 N N
54 C18 H21 C H sing 1.09 N N
55 N17 H22 N H sing 0.97 N N
56 C23 H23 C H sing 1.09 N N
57 C23 H24 C H sing 1.09 N N
58 C25 H25 C H sing 1.09 N N
59 C25 H26 C H sing 1.09 N N
60 C28 H27 C H sing 1.09 N N
61 C28 H28 C H sing 1.09 N N
62 C29 H29 C H sing 1.09 N N
63 C29 H30 C H sing 1.09 N N
64 N13 H31 N H sing 0.97 N N
65 N10 H32 N H sing 0.97 N N
66 C6 H33 C H sing 1.09 N N
67 O8 H34 O H sing 0.97 N N
68 C5 H35 C H sing 1.09 N N
69 C5 H36 C H sing 1.09 N N
70 C4 H37 C H sing 1.09 N N
71 C4 H38 C H sing 1.09 N N
72 N1 H39 N H sing 1.01 N N
73 N1 H40 N H sing 1.01 N N



7B6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7B6 5lyf Open in New Window Bound ligand 1 1