Chemical Components in the PDB

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K95 : Summary

Code

K95

One-letter code

X

Molecule name

(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]ami no}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
OpenEye OEToolkits 1.7.0 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-(2-phenylethanoylamino)propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Formula

C37 H44 N4 O6 S2

Formal charge

0

Molecular weight

704.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)C(NC(=O)Cc3ccccc3)CSC)Cc4ccccc4)CSC5(C)C
SMILES CACTVS 3.370 CSC[CH](NC(=O)Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
SMILES OpenEye OEToolkits 1.7.0 CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccccc3)O)C(=O)NC4c5ccccc5CC4O)C
Canonical SMILES CACTVS 3.370 CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccccc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C

IUPAC InChI

InChI=1S/C37H44N4O6S2/c1-37(2)33(35(46)40-31-26-17-11-10-16-25(26)20-29(31)42)41(22-49-37)36(47)32(44)27(18-23-12-6-4-7-13-23)39-34(45)28(21-48-3)38-30(43)19-24-14-8-5-9-15-24/h4-17,27-29,31-33,42,44H,18-22H2,1-3H3,(H,38,43)(H,39,45)(H,40,46)/t27-,28-,29+,31-,32-,33+/m0/s1

IUPAC InChI key

FCTXMHJXDHGIIN-ACUZRORGSA-N

Has sub-components

00B
K95

wwPDB Information

Atom count

93 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



K95 : Atoms of Molecule

Total Number of Atoms: 93
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBH C CBH N N N 0 5.984 0.21 0.353
2 CAX C CAX N N N 0 6.848 0.432 1.567
3 CBL C CBL N Y N 0 8.194 0.956 1.137
4 CAR C CAR N Y N 0 8.403 2.318 1.025
5 CAL C CAL N Y N 0 9.638 2.798 0.631
6 CAJ C CAJ N Y N 0 10.664 1.916 0.35
7 CAM C CAM N Y N 0 10.455 0.554 0.461
8 CAS C CAS N Y N 0 9.22 0.074 0.855
9 OAD O OAD N N N 0 6.418 0.452 -0.753
10 N N N N N N 0 4.728 -0.259 0.496
11 CA C CA R N N 0 3.888 -0.475 -0.685
12 CB C CB N N N 0 4.18 -1.857 -1.272
13 SBF S SBF N N N 0 5.928 -1.956 -1.747
14 CAA C CAA N N N 0 6.077 -3.638 -2.41
15 C C C N N N 0 2.436 -0.394 -0.29
16 O O O N N N 0 2.133 -0.176 0.864
17 CBK C CBK N N N 0 -2.212 -1.328 -1.361
18 NBD N NBD N N N 0 1.475 -0.568 -1.218
19 OAG O OAG N N N 0 -3.074 -0.791 -2.024
20 CBR C CBR S N N 0 -0.778 -1.301 -1.825
21 CBM C CBM N Y N 0 0.349 1.734 0.216
22 CBB C CBB N N N 0 -0.394 0.966 -0.846
23 CAK C CAK N Y N 0 1.712 3.146 2.164
24 CBS C CBS S N N 0 0.063 -0.494 -0.833
25 OAI O OAI N N N 0 -0.707 -0.693 -3.116
26 CAU C CAU N Y N 0 -0.17 1.825 1.494
27 CAT C CAT N Y N 0 1.55 2.349 -0.088
28 CAO C CAO N Y N 0 0.512 2.53 2.468
29 CAN C CAN N Y N 0 2.231 3.054 0.886
30 CBJ C CBJ N N N 0 -4.398 -0.6 0.508
31 NBV N NBV N N N 0 -2.536 -1.948 -0.209
32 OAF O OAF N N N 0 -3.607 0.314 0.6
33 CBU C CBU R N N 0 -3.903 -2.007 0.287
34 CBW C CBW N N N 0 -4.035 -2.793 1.611
35 CAZ C CAZ N N N 0 -1.532 -2.619 0.639
36 CAC C CAC N N N 0 -5.313 -3.635 1.626
37 CAB C CAB N N N 0 -3.987 -1.852 2.817
38 SBG S SBG N N N 0 -2.538 -3.864 1.547
39 NBE N NBE N N N 0 -5.721 -0.359 0.602
40 OAH O OAH N N N 0 -8.314 -0.208 1.065
41 CBT C CBT S N N 0 -6.203 1.008 0.816
42 CBO C CBO N Y N 0 -6.357 1.724 -0.509
43 CAW C CAW N Y N 0 -5.519 1.762 -1.611
44 CAQ C CAQ N Y N 0 -5.872 2.495 -2.727
45 CBP C CBP R N N 0 -7.619 0.986 1.43
46 CBN C CBN N Y N 0 -7.549 2.423 -0.526
47 CAV C CAV N Y N 0 -7.901 3.157 -1.646
48 CAP C CAP N Y N 0 -7.065 3.194 -2.745
49 CBA C CBA N N N 0 -8.278 2.224 0.785
50 HAX H HAX N N N 0 6.37 1.158 2.225
51 HAXA H HAXA N N N 0 6.977 -0.51 2.099
52 HAR H HAR N N N 0 7.601 3.007 1.245
53 HAL H HAL N N N 0 9.801 3.862 0.545
54 HN H HN N N N 0 4.381 -0.452 1.38
55 HAJ H HAJ N N N 0 11.628 2.291 0.038
56 HAM H HAM N N N 0 11.257 -0.135 0.241
57 HAS H HAS N N N 0 9.057 -0.99 0.942
58 HA H HA N N N 0 4.106 0.29 -1.431
59 HB H HB N N N 0 3.963 -2.622 -0.526
60 HBA H HBA N N N 0 3.555 -2.018 -2.151
61 HAA H HAA N N N 0 7.104 -3.812 -2.732
62 HAAA H HAAA N N N 0 5.812 -4.358 -1.636
63 HAAB H HAAB N N N 0 5.405 -3.754 -3.26
64 HNBD H HNBD N N N 0 1.717 -0.742 -2.141
65 HBR H HBR N N N 0 -0.396 -2.32 -1.881
66 HBB H HBB N N N 0 -1.464 1.013 -0.647
67 HBBA H HBBA N N N 0 -0.187 1.403 -1.823
68 HAK H HAK N N N 0 2.246 3.693 2.926
69 HBS H HBS N N N 0 -0.062 -0.905 0.168
70 HOAI H HOAI N N N 0 -1.031 0.218 -3.14
71 HAU H HAU N N N 0 -1.107 1.344 1.732
72 HAT H HAT N N N 0 1.955 2.278 -1.087
73 HAO H HAO N N N 0 0.106 2.601 3.467
74 HAN H HAN N N N 0 3.168 3.535 0.648
75 HBU H HBU N N N 0 -4.53 -2.484 -0.465
76 HAZ H HAZ N N N 0 -1.075 -1.911 1.331
77 HAZA H HAZA N N N 0 -0.773 -3.107 0.027
78 HAC H HAC N N N 0 -6.181 -2.978 1.58
79 HACA H HACA N N N 0 -5.317 -4.304 0.766
80 HACB H HACB N N N 0 -5.35 -4.222 2.543
81 HAB H HAB N N N 0 -4.022 -2.437 3.736
82 HABA H HABA N N N 0 -3.063 -1.274 2.79
83 HABB H HABB N N N 0 -4.84 -1.175 2.784
84 HNBE H HNBE N N N 0 -6.354 -1.09 0.528
85 HOAH H HOAH N N N 0 -9.236 -0.23 1.355
86 HBT H HBT N N N 0 -5.516 1.553 1.463
87 HAW H HAW N N N 0 -4.588 1.215 -1.598
88 HAQ H HAQ N N N 0 -5.217 2.522 -3.585
89 HBP H HBP N N N 0 -7.575 1.091 2.514
90 HAV H HAV N N N 0 -8.833 3.704 -1.66
91 HAP H HAP N N N 0 -7.34 3.771 -3.615
92 HBAA H HBAA N N N 0 -8.151 3.097 1.425
93 HBAB H HBAB N N N 0 -9.337 2.037 0.605



K95 : Chemical Bonds

Total Number of Bonds: 97
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C O C O doub 1.21 N N
2 C CA C C sing 1.51 N N
3 C NBD C N sing 1.35 N N
4 N CA N C sing 1.47 N N
5 N CBH N C sing 1.35 N N
6 CA CB C C sing 1.53 N N
7 CB SBF C S sing 1.81 N N
8 CAA SBF C S sing 1.81 N N
9 CAB CBW C C sing 1.53 N N
10 CAC CBW C C sing 1.53 N N
11 OAD CBH O C doub 1.21 N N
12 OAF CBJ O C doub 1.21 N N
13 OAG CBK O C doub 1.21 N N
14 OAH CBP O C sing 1.43 N N
15 OAI CBR O C sing 1.43 N N
16 CAJ CAL C C doub 1.38 N Y
17 CAJ CAM C C sing 1.38 N Y
18 CAK CAN C C doub 1.38 N Y
19 CAK CAO C C sing 1.38 N Y
20 CAL CAR C C sing 1.38 N Y
21 CAM CAS C C doub 1.38 N Y
22 CAN CAT C C sing 1.38 N Y
23 CAO CAU C C doub 1.38 N Y
24 CAP CAQ C C doub 1.38 N Y
25 CAP CAV C C sing 1.38 N Y
26 CAQ CAW C C sing 1.38 N Y
27 CAR CBL C C doub 1.38 N Y
28 CAS CBL C C sing 1.38 N Y
29 CAT CBM C C doub 1.38 N Y
30 CAU CBM C C sing 1.38 N Y
31 CAV CBN C C doub 1.38 N Y
32 CAW CBO C C doub 1.38 N Y
33 CAX CBH C C sing 1.51 N N
34 CAX CBL C C sing 1.51 N N
35 CAZ SBG C S sing 1.84 N N
36 CAZ NBV C N sing 1.48 N N
37 CBA CBN C C sing 1.51 N N
38 CBA CBP C C sing 1.54 N N
39 CBB CBM C C sing 1.51 N N
40 CBB CBS C C sing 1.53 N N
41 NBD CBS N C sing 1.47 N N
42 NBE CBJ N C sing 1.35 N N
43 NBE CBT N C sing 1.47 N N
44 SBG CBW S C sing 1.84 N N
45 CBJ CBU C C sing 1.51 N N
46 CBK CBR C C sing 1.51 N N
47 CBK NBV C N sing 1.35 N N
48 CBN CBO C C sing 1.38 N Y
49 CBO CBT C C sing 1.51 N N
50 CBP CBT C C sing 1.54 N N
51 CBR CBS C C sing 1.53 N N
52 CBU NBV C N sing 1.46 N N
53 CBU CBW C C sing 1.55 N N
54 N HN N H sing 0.97 N N
55 CA HA C H sing 1.09 N N
56 CB HB C H sing 1.09 N N
57 CB HBA C H sing 1.09 N N
58 CAA HAA C H sing 1.09 N N
59 CAA HAAA C H sing 1.09 N N
60 CAA HAAB C H sing 1.09 N N
61 CAB HAB C H sing 1.09 N N
62 CAB HABA C H sing 1.09 N N
63 CAB HABB C H sing 1.09 N N
64 CAC HAC C H sing 1.09 N N
65 CAC HACA C H sing 1.09 N N
66 CAC HACB C H sing 1.09 N N
67 OAH HOAH O H sing 0.97 N N
68 OAI HOAI O H sing 0.97 N N
69 CAJ HAJ C H sing 1.08 N N
70 CAK HAK C H sing 1.08 N N
71 CAL HAL C H sing 1.08 N N
72 CAM HAM C H sing 1.08 N N
73 CAN HAN C H sing 1.08 N N
74 CAO HAO C H sing 1.08 N N
75 CAP HAP C H sing 1.08 N N
76 CAQ HAQ C H sing 1.08 N N
77 CAR HAR C H sing 1.08 N N
78 CAS HAS C H sing 1.08 N N
79 CAT HAT C H sing 1.08 N N
80 CAU HAU C H sing 1.08 N N
81 CAV HAV C H sing 1.08 N N
82 CAW HAW C H sing 1.08 N N
83 CAX HAX C H sing 1.09 N N
84 CAX HAXA C H sing 1.09 N N
85 CAZ HAZ C H sing 1.09 N N
86 CAZ HAZA C H sing 1.09 N N
87 CBA HBAA C H sing 1.09 N N
88 CBA HBAB C H sing 1.09 N N
89 CBB HBB C H sing 1.09 N N
90 CBB HBBA C H sing 1.09 N N
91 NBD HNBD N H sing 0.97 N N
92 NBE HNBE N H sing 0.97 N N
93 CBP HBP C H sing 1.09 N N
94 CBR HBR C H sing 1.09 N N
95 CBS HBS C H sing 1.09 N N
96 CBT HBT C H sing 1.09 N N
97 CBU HBU C H sing 1.09 N N



K95 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
K95 3qvi Open in New Window Bound ligand 3 1
K95 5yid Open in New Window Bound ligand 1 1