 |
ZPY : Summary
Code 
|
ZPY
|
One-letter code 
|
X
|
Molecule name 
|
ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate
|
Systematic names 
|
|
Formula 
|
C34 H38 F N5 O7 S
|
Formal charge 
|
0
|
Molecular weight 
|
679.758 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3ncc(C(=O)OCC)c3)Cc4ccccc4)C |
SMILES
|
CACTVS |
3.370 |
CCOC(=O)c1cnn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)c1cnn(c1)CC(C(Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccc(cc4)F)O |
Canonical SMILES
|
CACTVS |
3.370 |
CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)c1cnn(c1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccc(cc4)F)O |
|
IUPAC InChI  | InChI=1S/C34H38FN5O7S/c1-5-47-34(44)27-19-36-40(20-27)21-31(41)30(15-23-9-7-6-8-10-23)38-33(43)26-16-25(17-29(18-26)39(3)48(4,45)46)32(42)37-22(2)24-11-13-28(35)14-12-24/h6-14,16-20,22,30-31,41H,5,15,21H2,1-4H3,(H,37,42)(H,38,43)/t22-,30+,31+/m1/s1 |
IUPAC InChI key  | MTFQLBNDNYIGHD-OJXBSAKDSA-N |
|
wwPDB Information |
Atom count 
|
86 (48 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2011-12-08
|
Last modified at 
|
2012-11-16
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
ZPY : Atoms of Molecule
Total Number of Atoms: 86
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAA |
C |
CAA |
N |
N |
N |
0 |
10.131 |
1.579 |
-1.788 |
2 |
CAB |
C |
CAB |
N |
N |
N |
0 |
0.24 |
-4.798 |
2.84 |
3 |
CAC |
C |
CAC |
N |
N |
N |
0 |
-6.709 |
-2.118 |
-0.182 |
4 |
CAD |
C |
CAD |
N |
N |
N |
0 |
-6.893 |
0.767 |
-2.172 |
5 |
OAE |
O |
OAE |
N |
N |
N |
0 |
-2.003 |
-4.505 |
0.496 |
6 |
OAF |
O |
OAF |
N |
N |
N |
0 |
-2.669 |
2.51 |
-0.181 |
7 |
OAG |
O |
OAG |
N |
N |
N |
0 |
6.396 |
-0.184 |
-1.702 |
8 |
OAH |
O |
OAH |
N |
N |
N |
0 |
-7.157 |
-1.768 |
-2.959 |
9 |
OAI |
O |
OAI |
N |
N |
N |
0 |
-4.932 |
-0.716 |
-3.208 |
10 |
OAJ |
O |
OAJ |
N |
N |
N |
0 |
1.86 |
2.154 |
1.63 |
11 |
FAK |
F |
FAK |
N |
N |
N |
0 |
5.997 |
-3.155 |
0.876 |
12 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
-4.799 |
4.191 |
2.17 |
13 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
-4.238 |
3.003 |
2.601 |
14 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
-3.99 |
5.205 |
1.691 |
15 |
CAO |
C |
CAO |
N |
Y |
N |
0 |
-2.867 |
2.83 |
2.554 |
16 |
CAP |
C |
CAP |
N |
Y |
N |
0 |
-2.619 |
5.031 |
1.645 |
17 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
4.216 |
-4.694 |
0.599 |
18 |
CAR |
C |
CAR |
N |
Y |
N |
0 |
3.809 |
-2.521 |
1.528 |
19 |
CAS |
C |
CAS |
N |
Y |
N |
0 |
2.875 |
-4.998 |
0.727 |
20 |
CAT |
C |
CAT |
N |
Y |
N |
0 |
2.468 |
-2.828 |
1.654 |
21 |
CAU |
C |
CAU |
N |
Y |
N |
0 |
5.254 |
3.21 |
-0.996 |
22 |
CAV |
C |
CAV |
N |
Y |
N |
0 |
-1.801 |
-0.929 |
0.344 |
23 |
CAW |
C |
CAW |
N |
Y |
N |
0 |
-3.651 |
-2.372 |
-0.225 |
24 |
CAX |
C |
CAX |
N |
Y |
N |
0 |
-3.877 |
0.011 |
-0.454 |
25 |
CAY |
C |
CAY |
N |
Y |
N |
0 |
3.993 |
1.357 |
-1.184 |
26 |
CAZ |
C |
CAZ |
N |
N |
N |
0 |
8.851 |
0.741 |
-1.799 |
27 |
CBA |
C |
CBA |
N |
N |
N |
0 |
-0.564 |
3.655 |
2.027 |
28 |
CBB |
C |
CBB |
N |
N |
N |
0 |
1.747 |
2.374 |
-0.774 |
29 |
NBC |
N |
NBC |
N |
Y |
N |
0 |
4.009 |
3.55 |
-0.807 |
30 |
NBD |
N |
NBD |
N |
N |
N |
0 |
-0.266 |
-3.23 |
1.034 |
31 |
NBE |
N |
NBE |
N |
N |
N |
0 |
-0.736 |
1.706 |
0.559 |
32 |
OBF |
O |
OBF |
N |
N |
N |
0 |
7.71 |
1.598 |
-1.531 |
33 |
CBG |
C |
CBG |
N |
N |
N |
0 |
-1.531 |
-3.389 |
0.594 |
34 |
CBH |
C |
CBH |
N |
N |
N |
0 |
-1.999 |
1.541 |
0.119 |
35 |
CBI |
C |
CBI |
N |
N |
N |
0 |
6.497 |
1.011 |
-1.506 |
36 |
CBJ |
C |
CBJ |
N |
Y |
N |
0 |
4.685 |
-3.454 |
0.999 |
37 |
CBK |
C |
CBK |
N |
Y |
N |
0 |
-2.058 |
3.844 |
2.077 |
38 |
CBL |
C |
CBL |
N |
Y |
N |
0 |
5.294 |
1.818 |
-1.24 |
39 |
CBM |
C |
CBM |
N |
Y |
N |
0 |
-2.342 |
-2.208 |
0.231 |
40 |
CBN |
C |
CBN |
N |
Y |
N |
0 |
-2.569 |
0.182 |
0.0010 |
41 |
CBO |
C |
CBO |
N |
Y |
N |
0 |
2.001 |
-4.066 |
1.254 |
42 |
CBP |
C |
CBP |
N |
Y |
N |
0 |
-4.413 |
-1.265 |
-0.566 |
43 |
CBQ |
C |
CBQ |
R |
N |
N |
0 |
0.538 |
-4.4 |
1.393 |
44 |
CBR |
C |
CBR |
S |
N |
N |
0 |
1.354 |
2.976 |
0.576 |
45 |
CBS |
C |
CBS |
S |
N |
N |
0 |
-0.171 |
3.053 |
0.676 |
46 |
NBT |
N |
NBT |
N |
N |
N |
0 |
-5.723 |
-1.433 |
-1.021 |
47 |
NBU |
N |
NBU |
N |
Y |
N |
0 |
3.205 |
2.411 |
-0.919 |
48 |
SBV |
S |
SBV |
N |
N |
N |
0 |
-6.162 |
-0.858 |
-2.511 |
49 |
HAA |
H |
HAA |
N |
N |
N |
0 |
10.25 |
2.048 |
-0.812 |
50 |
HAAA |
H |
HAAA |
N |
N |
N |
0 |
10.988 |
0.936 |
-1.99 |
51 |
HAAB |
H |
HAAB |
N |
N |
N |
0 |
10.068 |
2.35 |
-2.556 |
52 |
HAB |
H |
HAB |
N |
N |
N |
0 |
0.839 |
-5.669 |
3.108 |
53 |
HABA |
H |
HABA |
N |
N |
N |
0 |
0.489 |
-3.97 |
3.503 |
54 |
HABB |
H |
HABB |
N |
N |
N |
0 |
-0.818 |
-5.04 |
2.941 |
55 |
HAC |
H |
HAC |
N |
N |
N |
0 |
-7.217 |
-1.389 |
0.451 |
56 |
HACA |
H |
HACA |
N |
N |
N |
0 |
-7.44 |
-2.621 |
-0.815 |
57 |
HACB |
H |
HACB |
N |
N |
N |
0 |
-6.204 |
-2.853 |
0.445 |
58 |
HAD |
H |
HAD |
N |
N |
N |
0 |
-7.752 |
0.649 |
-1.513 |
59 |
HADA |
H |
HADA |
N |
N |
N |
0 |
-6.151 |
1.406 |
-1.692 |
60 |
HADB |
H |
HADB |
N |
N |
N |
0 |
-7.213 |
1.224 |
-3.109 |
61 |
HOAJ |
H |
HOAJ |
N |
N |
N |
0 |
1.527 |
1.246 |
1.615 |
62 |
HAL |
H |
HAL |
N |
N |
N |
0 |
-5.87 |
4.325 |
2.203 |
63 |
HAM |
H |
HAM |
N |
N |
N |
0 |
-4.87 |
2.212 |
2.975 |
64 |
HAN |
H |
HAN |
N |
N |
N |
0 |
-4.429 |
6.132 |
1.355 |
65 |
HAO |
H |
HAO |
N |
N |
N |
0 |
-2.429 |
1.902 |
2.891 |
66 |
HAP |
H |
HAP |
N |
N |
N |
0 |
-1.987 |
5.823 |
1.272 |
67 |
HAQ |
H |
HAQ |
N |
N |
N |
0 |
4.9 |
-5.424 |
0.191 |
68 |
HAR |
H |
HAR |
N |
N |
N |
0 |
4.174 |
-1.554 |
1.84 |
69 |
HAS |
H |
HAS |
N |
N |
N |
0 |
2.509 |
-5.965 |
0.414 |
70 |
HAT |
H |
HAT |
N |
N |
N |
0 |
1.784 |
-2.101 |
2.066 |
71 |
HAU |
H |
HAU |
N |
N |
N |
0 |
6.104 |
3.875 |
-0.974 |
72 |
HAV |
H |
HAV |
N |
N |
N |
0 |
-0.79 |
-0.799 |
0.701 |
73 |
HAW |
H |
HAW |
N |
N |
N |
0 |
-4.071 |
-3.364 |
-0.312 |
74 |
HAX |
H |
HAX |
N |
N |
N |
0 |
-4.473 |
0.871 |
-0.72 |
75 |
HAY |
H |
HAY |
N |
N |
N |
0 |
3.67 |
0.337 |
-1.326 |
76 |
HAZ |
H |
HAZ |
N |
N |
N |
0 |
8.732 |
0.272 |
-2.776 |
77 |
HAZA |
H |
HAZA |
N |
N |
N |
0 |
8.915 |
-0.03 |
-1.031 |
78 |
HBA |
H |
HBA |
N |
N |
N |
0 |
-0.071 |
4.619 |
2.152 |
79 |
HBAA |
H |
HBAA |
N |
N |
N |
0 |
-0.255 |
2.983 |
2.828 |
80 |
HBB |
H |
HBB |
N |
N |
N |
0 |
1.403 |
1.341 |
-0.825 |
81 |
HBBA |
H |
HBBA |
N |
N |
N |
0 |
1.288 |
2.951 |
-1.577 |
82 |
HNBD |
H |
HNBD |
N |
N |
N |
0 |
0.111 |
-2.339 |
1.112 |
83 |
HNBE |
H |
HNBE |
N |
N |
N |
0 |
-0.201 |
0.933 |
0.798 |
84 |
HBQ |
H |
HBQ |
N |
N |
N |
0 |
0.289 |
-5.229 |
0.73 |
85 |
HBR |
H |
HBR |
N |
N |
N |
0 |
1.775 |
3.978 |
0.664 |
86 |
HBS |
H |
HBS |
N |
N |
N |
0 |
-0.556 |
3.68 |
-0.127 |
ZPY : Chemical Bonds
Total Number of Bonds: 89
ZPY : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
ZPY |
3uqw  |
Bound ligand
|
1 |
1 |
|