Chemical Components in the PDB

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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

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 1.7.6 ethyl 1-[(2S,3S)-3-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]carbonylamino]-2-oxidanyl-4-phenyl-butyl]pyrazole-4-carboxylate

Formula

C34 H38 F N5 O7 S

Formal charge

0

Molecular weight

679.758 Da

SMILES

TypeProgramVersionDescriptor
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
ZPY

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 CAL C CAL N Y N 0 -4.799 4.191 2.17
6 CAM C CAM N Y N 0 -4.238 3.003 2.601
7 CAN C CAN N Y N 0 -3.99 5.205 1.691
8 CAO C CAO N Y N 0 -2.867 2.83 2.554
9 CAP C CAP N Y N 0 -2.619 5.031 1.645
10 CAQ C CAQ N Y N 0 4.216 -4.694 0.599
11 CAR C CAR N Y N 0 3.809 -2.521 1.528
12 CAS C CAS N Y N 0 2.875 -4.998 0.727
13 CAT C CAT N Y N 0 2.468 -2.828 1.654
14 CAU C CAU N Y N 0 5.254 3.21 -0.996
15 CAV C CAV N Y N 0 -1.801 -0.929 0.344
16 CAW C CAW N Y N 0 -3.651 -2.372 -0.225
17 CAX C CAX N Y N 0 -3.877 0.011 -0.454
18 CAY C CAY N Y N 0 3.993 1.357 -1.184
19 CAZ C CAZ N N N 0 8.851 0.741 -1.799
20 CBA C CBA N N N 0 -0.564 3.655 2.027
21 CBB C CBB N N N 0 1.747 2.374 -0.774
22 CBG C CBG N N N 0 -1.531 -3.389 0.594
23 CBH C CBH N N N 0 -1.999 1.541 0.119
24 CBI C CBI N N N 0 6.497 1.011 -1.506
25 CBJ C CBJ N Y N 0 4.685 -3.454 0.999
26 CBK C CBK N Y N 0 -2.058 3.844 2.077
27 CBL C CBL N Y N 0 5.294 1.818 -1.24
28 CBM C CBM N Y N 0 -2.342 -2.208 0.231
29 CBN C CBN N Y N 0 -2.569 0.182 0.0010
30 CBO C CBO N Y N 0 2.001 -4.066 1.254
31 CBP C CBP N Y N 0 -4.413 -1.265 -0.566
32 CBQ C CBQ R N N 0 0.538 -4.4 1.393
33 CBR C CBR S N N 0 1.354 2.976 0.576
34 CBS C CBS S N N 0 -0.171 3.053 0.676
35 FAK F FAK N N N 0 5.997 -3.155 0.876
36 HAA H HAA N N N 0 10.25 2.048 -0.812
37 HAAA H HAAA N N N 0 10.988 0.936 -1.99
38 HAAB H HAAB N N N 0 10.068 2.35 -2.556
39 HAB H HAB N N N 0 0.839 -5.669 3.108
40 HABA H HABA N N N 0 0.489 -3.97 3.503
41 HABB H HABB N N N 0 -0.818 -5.04 2.941
42 HAC H HAC N N N 0 -7.217 -1.389 0.451
43 HACA H HACA N N N 0 -7.44 -2.621 -0.815
44 HACB H HACB N N N 0 -6.204 -2.853 0.445
45 HAD H HAD N N N 0 -7.752 0.649 -1.513
46 HADA H HADA N N N 0 -6.151 1.406 -1.692
47 HADB H HADB N N N 0 -7.213 1.224 -3.109
48 HAL H HAL N N N 0 -5.87 4.325 2.203
49 HAM H HAM N N N 0 -4.87 2.212 2.975
50 HAN H HAN N N N 0 -4.429 6.132 1.355
51 HAO H HAO N N N 0 -2.429 1.902 2.891
52 HAP H HAP N N N 0 -1.987 5.823 1.272
53 HAQ H HAQ N N N 0 4.9 -5.424 0.191
54 HAR H HAR N N N 0 4.174 -1.554 1.84
55 HAS H HAS N N N 0 2.509 -5.965 0.414
56 HAT H HAT N N N 0 1.784 -2.101 2.066
57 HAU H HAU N N N 0 6.104 3.875 -0.974
58 HAV H HAV N N N 0 -0.79 -0.799 0.701
59 HAW H HAW N N N 0 -4.071 -3.364 -0.312
60 HAX H HAX N N N 0 -4.473 0.871 -0.72
61 HAY H HAY N N N 0 3.67 0.337 -1.326
62 HAZ H HAZ N N N 0 8.732 0.272 -2.776
63 HAZA H HAZA N N N 0 8.915 -0.03 -1.031
64 HBA H HBA N N N 0 -0.071 4.619 2.152
65 HBAA H HBAA N N N 0 -0.255 2.983 2.828
66 HBB H HBB N N N 0 1.403 1.341 -0.825
67 HBBA H HBBA N N N 0 1.288 2.951 -1.577
68 HBQ H HBQ N N N 0 0.289 -5.229 0.73
69 HBR H HBR N N N 0 1.775 3.978 0.664
70 HBS H HBS N N N 0 -0.556 3.68 -0.127
71 HNBD H HNBD N N N 0 0.111 -2.339 1.112
72 HNBE H HNBE N N N 0 -0.201 0.933 0.798
73 HOAJ H HOAJ N N N 0 1.527 1.246 1.615
74 NBC N NBC N Y N 0 4.009 3.55 -0.807
75 NBD N NBD N N N 0 -0.266 -3.23 1.034
76 NBE N NBE N N N 0 -0.736 1.706 0.559
77 NBT N NBT N N N 0 -5.723 -1.433 -1.021
78 NBU N NBU N Y N 0 3.205 2.411 -0.919
79 OAE O OAE N N N 0 -2.003 -4.505 0.496
80 OAF O OAF N N N 0 -2.669 2.51 -0.181
81 OAG O OAG N N N 0 6.396 -0.184 -1.702
82 OAH O OAH N N N 0 -7.157 -1.768 -2.959
83 OAI O OAI N N N 0 -4.932 -0.716 -3.208
84 OAJ O OAJ N N N 0 1.86 2.154 1.63
85 OBF O OBF N N N 0 7.71 1.598 -1.531
86 SBV S SBV N N N 0 -6.162 -0.858 -2.511



ZPY : Chemical Bonds

Total Number of Bonds: 89
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAZ C C sing 1.53 N N
2 CAB CBQ C C sing 1.53 N N
3 CAC NBT C N sing 1.46 N N
4 CAD SBV C S sing 1.81 N N
5 OAE CBG O C doub 1.22 N N
6 OAF CBH O C doub 1.22 N N
7 OAG CBI O C doub 1.22 N N
8 OAH SBV O S doub 1.42 N N
9 OAI SBV O S doub 1.42 N N
10 OAJ CBR O C sing 1.43 N N
11 FAK CBJ F C sing 1.35 N N
12 CAL CAM C C doub 1.38 N Y
13 CAL CAN C C sing 1.38 N Y
14 CAM CAO C C sing 1.38 N Y
15 CAN CAP C C doub 1.38 N Y
16 CAO CBK C C doub 1.38 N Y
17 CAP CBK C C sing 1.38 N Y
18 CAQ CAS C C doub 1.38 N Y
19 CAQ CBJ C C sing 1.38 N Y
20 CAR CAT C C sing 1.38 N Y
21 CAR CBJ C C doub 1.38 N Y
22 CAS CBO C C sing 1.38 N Y
23 CAT CBO C C doub 1.38 N Y
24 CAU NBC C N doub 1.3 N Y
25 CAU CBL C C sing 1.41 N Y
26 CAV CBM C C doub 1.39 N Y
27 CAV CBN C C sing 1.39 N Y
28 CAW CBM C C sing 1.4 N Y
29 CAW CBP C C doub 1.39 N Y
30 CAX CBN C C doub 1.4 N Y
31 CAX CBP C C sing 1.39 N Y
32 CAY CBL C C doub 1.38 N Y
33 CAY NBU C N sing 1.34 N Y
34 CAZ OBF C O sing 1.45 N N
35 CBA CBK C C sing 1.51 N N
36 CBA CBS C C sing 1.53 N N
37 CBB CBR C C sing 1.53 N N
38 CBB NBU C N sing 1.47 N N
39 NBC NBU N N sing 1.4 N Y
40 NBD CBG N C sing 1.35 N N
41 NBD CBQ N C sing 1.46 N N
42 NBE CBH N C sing 1.35 N N
43 NBE CBS N C sing 1.47 N N
44 OBF CBI O C sing 1.35 N N
45 CBG CBM C C sing 1.48 N N
46 CBH CBN C C sing 1.48 N N
47 CBI CBL C C sing 1.47 N N
48 CBO CBQ C C sing 1.51 N N
49 CBP NBT C N sing 1.4 N N
50 CBR CBS C C sing 1.53 N N
51 NBT SBV N S sing 1.66 N N
52 CAA HAA C H sing 1.09 N N
53 CAA HAAA C H sing 1.09 N N
54 CAA HAAB C H sing 1.09 N N
55 CAB HAB C H sing 1.09 N N
56 CAB HABA C H sing 1.09 N N
57 CAB HABB C H sing 1.09 N N
58 CAC HAC C H sing 1.09 N N
59 CAC HACA C H sing 1.09 N N
60 CAC HACB C H sing 1.09 N N
61 CAD HAD C H sing 1.09 N N
62 CAD HADA C H sing 1.09 N N
63 CAD HADB C H sing 1.09 N N
64 OAJ HOAJ O H sing 0.97 N N
65 CAL HAL C H sing 1.08 N N
66 CAM HAM C H sing 1.08 N N
67 CAN HAN C H sing 1.08 N N
68 CAO HAO C H sing 1.08 N N
69 CAP HAP C H sing 1.08 N N
70 CAQ HAQ C H sing 1.08 N N
71 CAR HAR C H sing 1.08 N N
72 CAS HAS C H sing 1.08 N N
73 CAT HAT C H sing 1.08 N N
74 CAU HAU C H sing 1.08 N N
75 CAV HAV C H sing 1.08 N N
76 CAW HAW C H sing 1.08 N N
77 CAX HAX C H sing 1.08 N N
78 CAY HAY C H sing 1.08 N N
79 CAZ HAZ C H sing 1.09 N N
80 CAZ HAZA C H sing 1.09 N N
81 CBA HBA C H sing 1.09 N N
82 CBA HBAA C H sing 1.09 N N
83 CBB HBB C H sing 1.09 N N
84 CBB HBBA C H sing 1.09 N N
85 NBD HNBD N H sing 0.97 N N
86 NBE HNBE N H sing 0.97 N N
87 CBQ HBQ C H sing 1.09 N N
88 CBR HBR C H sing 1.09 N N
89 CBS HBS C H sing 1.09 N N



ZPY : Used in PDB Entries

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