Chemical Components in the PDB

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91H : Summary

Code

91H

One-letter code

X

Molecule name

4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid

Formula

C25 H25 Cl N4 O4 S

Formal charge

0

Molecular weight

513.008 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](CC4)C(O)=O)nc2
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@@H](CC4)C(O)=O)nc2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)C(=O)O)Cl

IUPAC InChI

InChI=1S/C25H25ClN4O4S/c1-14-4-2-7-19(26)21(14)30-23(32)20-13-27-25(35-20)29-18-6-3-5-16(12-18)22(31)28-17-10-8-15(9-11-17)24(33)34/h2-7,12-13,15,17H,8-11H2,1H3,(H,27,29)(H,28,31)(H,30,32)(H,33,34)/t15-,17-

IUPAC InChI key

AJRURWGSRUYOQL-JCNLHEQBSA-N
91H

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-31

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned



91H : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAS C C1 N N N 0 -5.996 0.55 -1.036
2 CAT C C2 N N N 0 -6.804 1.848 -0.956
3 CAU C C3 N N N 0 -8.047 1.622 -0.093
4 CAV C C4 N N N 0 -8.842 2.9 -0.014
5 OAX O O1 N N N 0 -9.322 3.462 -1.134
6 OAW O O2 N N N 0 -9.047 3.418 1.058
7 CAY C C5 N N N 0 -7.621 1.198 1.314
8 CAZ C C6 N N N 0 -6.814 -0.099 1.233
9 CAR C C7 N N N 0 -5.571 0.126 0.371
10 NAQ N N1 N N N 0 -4.798 -1.116 0.294
11 CAP C C8 N N N 0 -3.474 -1.071 0.046
12 OBA O O3 N N N 0 -2.921 0.0 -0.113
13 CAO C C9 N Y N 0 -2.694 -2.325 -0.031
14 CBB C C10 N Y N 0 -1.322 -2.281 -0.282
15 CAN C C11 N Y N 0 -3.326 -3.556 0.151
16 CAM C C12 N Y N 0 -2.596 -4.725 0.078
17 CAL C C13 N Y N 0 -1.238 -4.682 -0.175
18 CAK C C14 N Y N 0 -0.598 -3.461 -0.353
19 NAJ N N2 N N N 0 0.778 -3.423 -0.603
20 CAI C C15 N Y N 0 1.512 -2.309 -0.252
21 SBC S S1 N Y N 0 3.157 -2.064 -0.644
22 NAH N N3 N Y N 0 1.047 -1.296 0.421
23 CAG C C16 N Y N 0 1.874 -0.314 0.674
24 CAF C C17 N Y N 0 3.134 -0.506 0.179
25 CAE C C18 N N N 0 4.26 0.418 0.306
26 OBD O O4 N N N 0 4.12 1.47 0.903
27 NAD N N4 N N N 0 5.453 0.105 -0.236
28 CAC C C19 N Y N 0 6.56 0.932 -0.016
29 CAB C C20 N Y N 0 6.473 2.295 -0.27
30 CLA CL CL1 N N N 0 4.989 2.976 -0.86
31 CBI C C21 N Y N 0 7.569 3.109 -0.051
32 CBH C C22 N Y N 0 8.75 2.567 0.419
33 CBG C C23 N Y N 0 8.84 1.21 0.672
34 CBE C C24 N Y N 0 7.748 0.393 0.462
35 CBF C C25 N N N 0 7.845 -1.084 0.745
36 H1 H H1 N N N 0 -6.61 -0.233 -1.482
37 H2 H H2 N N N 0 -5.111 0.711 -1.651
38 H3 H H3 N N N 0 -6.19 2.631 -0.511
39 H4 H H4 N N N 0 -7.107 2.15 -1.958
40 H5 H H5 N N N 0 -8.661 0.839 -0.538
41 H6 H H6 N N N 0 -9.826 4.281 -1.033
42 H7 H H7 N N N 0 -7.007 1.981 1.759
43 H8 H H8 N N N 0 -8.507 1.037 1.929
44 H9 H H9 N N N 0 -6.511 -0.401 2.236
45 H10 H H10 N N N 0 -7.428 -0.882 0.788
46 H11 H H11 N N N 0 -4.957 0.909 0.816
47 H12 H H12 N N N 0 -5.239 -1.97 0.421
48 H13 H H13 N N N 0 -0.827 -1.332 -0.419
49 H14 H H14 N N N 0 -4.387 -3.594 0.349
50 H15 H H15 N N N 0 -3.088 -5.676 0.22
51 H16 H H16 N N N 0 -0.672 -5.6 -0.23
52 H17 H H17 N N N 0 1.215 -4.18 -1.024
53 H18 H H18 N N N 0 1.587 0.57 1.224
54 H19 H H19 N N N 0 5.545 -0.694 -0.779
55 H20 H H20 N N N 0 7.502 4.168 -0.249
56 H21 H H21 N N N 0 9.605 3.205 0.589
57 H22 H H22 N N N 0 9.765 0.791 1.039
58 H23 H H23 N N N 0 8.183 -1.604 -0.152
59 H24 H H24 N N N 0 8.557 -1.253 1.552
60 H25 H H25 N N N 0 6.866 -1.464 1.038



91H : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAW CAV O C doub 1.21 N N
2 OAX CAV O C sing 1.34 N N
3 CAV CAU C C sing 1.51 N N
4 CAU CAY C C sing 1.53 N N
5 CAU CAT C C sing 1.53 N N
6 CAY CAZ C C sing 1.53 N N
7 CAT CAS C C sing 1.53 N N
8 CAZ CAR C C sing 1.53 N N
9 CAR CAS C C sing 1.53 N N
10 CAR NAQ C N sing 1.46 N N
11 OBA CAP O C doub 1.22 N N
12 NAQ CAP N C sing 1.35 N N
13 CAP CAO C C sing 1.48 N N
14 CBB CAO C C doub 1.4 N Y
15 CBB CAK C C sing 1.39 N Y
16 CAO CAN C C sing 1.4 N Y
17 NAJ CAK N C sing 1.4 N N
18 NAJ CAI N C sing 1.38 N N
19 NAH CAI N C doub 1.3 N Y
20 NAH CAG N C sing 1.31 N Y
21 CAK CAL C C doub 1.39 N Y
22 CAI SBC C S sing 1.71 N Y
23 CAN CAM C C doub 1.38 N Y
24 CAG CAF C C doub 1.37 N Y
25 CAL CAM C C sing 1.38 N Y
26 SBC CAF S C sing 1.76 N Y
27 CAF CAE C C sing 1.46 N N
28 CAE NAD C N sing 1.35 N N
29 CAE OBD C O doub 1.22 N N
30 CLA CAB CL C sing 1.74 N N
31 NAD CAC N C sing 1.4 N N
32 CAC CAB C C doub 1.39 N Y
33 CAC CBE C C sing 1.39 N Y
34 CAB CBI C C sing 1.38 N Y
35 CBF CBE C C sing 1.51 N N
36 CBE CBG C C doub 1.38 N Y
37 CBI CBH C C doub 1.38 N Y
38 CBG CBH C C sing 1.38 N Y
39 CAS H1 C H sing 1.09 N N
40 CAS H2 C H sing 1.09 N N
41 CAT H3 C H sing 1.09 N N
42 CAT H4 C H sing 1.09 N N
43 CAU H5 C H sing 1.09 N N
44 OAX H6 O H sing 0.97 N N
45 CAY H7 C H sing 1.09 N N
46 CAY H8 C H sing 1.09 N N
47 CAZ H9 C H sing 1.09 N N
48 CAZ H10 C H sing 1.09 N N
49 CAR H11 C H sing 1.09 N N
50 NAQ H12 N H sing 0.97 N N
51 CBB H13 C H sing 1.08 N N
52 CAN H14 C H sing 1.08 N N
53 CAM H15 C H sing 1.08 N N
54 CAL H16 C H sing 1.08 N N
55 NAJ H17 N H sing 0.97 N N
56 CAG H18 C H sing 1.08 N N
57 NAD H19 N H sing 0.97 N N
58 CBI H20 C H sing 1.08 N N
59 CBH H21 C H sing 1.08 N N
60 CBG H22 C H sing 1.08 N N
61 CBF H23 C H sing 1.09 N N
62 CBF H24 C H sing 1.09 N N
63 CBF H25 C H sing 1.09 N N



91H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
91H 5nka Open in New Window Bound ligand 1 1