Chemical Components in the PDB

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SEI : Summary

Code

SEI

One-letter code

X

Molecule name

1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE

Synonyms

MDL 101,146

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S)-3-methyl-2-[(4-morpholin-4-ylcarbonylphenyl)carbonylamino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxo-hexan-3-yl]pyrrolidine-2-carboxamide

Formula

C29 H37 F5 N4 O6

Formal charge

0

Molecular weight

632.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2ccc(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)CCC1)C(C)C)cc2)N3CCOCC3
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CCC[CH]3C(=O)N[CH](C(C)C)C(=O)C(F)(F)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)C(C(F)(F)F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)N3CCOCC3
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1

IUPAC InChI key

XQAMVCHQGHAELT-FKBYEOEOSA-N
SEI

wwPDB Information

Atom count

81 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



SEI : Atoms of Molecule

Total Number of Atoms: 81
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 -2.575 -0.657 -10.54
2 C3 C C3 N N N 0 -1.904 0.631 -10.054
3 C15 C C15 N N N 0 -0.002 0.746 -8.5
4 C19 C C19 N Y N 0 1.624 0.274 -4.598
5 C20 C C20 N Y N 0 2.438 0.105 -5.718
6 C21 C C21 N Y N 0 1.911 0.258 -6.982
7 C22 C C22 N Y N 0 0.563 0.581 -7.142
8 C27 C C27 N N N 0 2.19 0.11 -3.24
9 C30 C C30 N N N 0 2.491 1.457 -0.315
10 C31 C C31 N N N 0 1.337 2.458 -0.233
11 C35 C C35 N N N 0 3.111 1.28 1.071
12 O1 O O1 N N N 0 -3.486 -1.127 -9.548
13 N4 N N4 N N N 0 -1.266 0.355 -8.755
14 C5 C C5 N N N 0 -2.06 -0.37 -7.749
15 C6 C C6 N N N 0 -2.719 -1.57 -8.429
16 O16 O O16 N N N 0 0.673 1.234 -9.384
17 C17 C C17 N Y N 0 -0.25 0.749 -6.021
18 C18 C C18 N Y N 0 0.274 0.591 -4.757
19 N28 N N28 N N N 0 1.403 0.272 -2.157
20 C29 C C29 S N N 0 1.963 0.11 -0.813
21 C40 C C40 N N N 0 0.891 -0.385 0.12
22 O42 O O42 N N N 0 -0.242 0.033 0.02
23 C44 C C44 S N N 0 0.278 -1.773 2.117
24 C45 C C45 N N N 0 2.49 -1.973 1.228
25 C46 C C46 N N N 0 2.163 -3.289 1.976
26 C47 C C47 N N N 0 1.045 -2.825 2.947
27 C52 C C52 N N N 0 -0.142 -0.629 3.004
28 N53 N N53 N N N 0 -0.974 -0.85 4.04
29 N54 N N54 N N N 0 1.191 -1.295 1.068
30 O58 O O58 N N N 0 0.267 0.49 2.784
31 C59 C C59 S N N 0 -1.383 0.261 4.902
32 C61 C C61 N N N 0 -2.66 0.894 4.344
33 C62 C C62 N N N 0 -3.753 -0.169 4.238
34 C66 C C66 N N N 0 -3.125 2.012 5.28
35 C71 C C71 N N N 0 -1.644 -0.251 6.295
36 C73 C C73 N N N 0 -0.964 0.393 7.475
37 O74 O O74 N N N 0 -2.398 -1.179 6.465
38 F75 F F75 N N N 0 -1.342 1.737 7.553
39 F76 F F76 N N N 0 -1.342 -0.266 8.649
40 C77 C C77 N N N 0 0.553 0.299 7.303
41 F78 F F78 N N N 0 1.184 0.897 8.399
42 F79 F F79 N N N 0 0.931 -1.045 7.225
43 F80 F F80 N N N 0 0.931 0.959 6.129
44 O81 O O81 N N N 0 3.364 -0.171 -3.101
45 H21 H 1H2 N N N 0 -3.116 -0.458 -11.465
46 H22 H 2H2 N N N 0 -1.813 -1.416 -10.722
47 H31 H 1H3 N N N 0 -2.654 1.414 -9.936
48 H32 H 2H3 N N N 0 -1.151 0.949 -10.774
49 H201 H 1H20 N N N 0 3.482 -0.144 -5.595
50 H211 H 1H21 N N N 0 2.542 0.128 -7.85
51 H301 H 1H30 N N N 0 3.247 1.829 -1.006
52 H311 H 1H31 N N N 0 1.713 3.418 0.121
53 H312 H 2H31 N N N 0 0.895 2.585 -1.222
54 H313 H 3H31 N N N 0 0.581 2.086 0.457
55 H351 H 1H35 N N N 0 2.333 1.013 1.786
56 H352 H 2H35 N N N 0 3.86 0.488 1.036
57 H353 H 3H35 N N N 0 3.584 2.212 1.38
58 H51 H 1H5 N N N 0 -1.411 -0.714 -6.944
59 H52 H 2H5 N N N 0 -2.827 0.291 -7.347
60 H61 H 1H6 N N N 0 -3.372 -2.077 -7.719
61 H62 H 2H6 N N N 0 -1.947 -2.26 -8.768
62 H171 H 1H17 N N N 0 -1.294 1.0 -6.145
63 H182 H 2H18 N N N 0 -0.355 0.721 -3.89
64 H281 H 1H28 N N N 0 0.466 0.497 -2.268
65 H291 H 1H29 N N N 0 2.78 -0.61 -0.845
66 H441 H 1H44 N N N 0 -0.598 -2.229 1.659
67 H462 H 2H46 N N N 0 3.031 -3.653 2.526
68 H451 H 1H45 N N N 0 2.928 -2.19 0.253
69 H452 H 2H45 N N N 0 3.168 -1.358 1.82
70 H461 H 1H46 N N N 0 1.792 -4.048 1.288
71 H591 H 1H59 N N N 0 -0.59 1.008 4.932
72 H471 H 1H47 N N N 0 0.394 -3.658 3.213
73 H472 H 2H47 N N N 0 1.474 -2.369 3.839
74 H531 H 1H53 N N N 0 -1.302 -1.746 4.216
75 H611 H 1H61 N N N 0 -2.458 1.308 3.356
76 H621 H 1H62 N N N 0 -4.663 0.281 3.841
77 H622 H 2H62 N N N 0 -3.422 -0.966 3.572
78 H623 H 3H62 N N N 0 -3.955 -0.583 5.227
79 H661 H 1H66 N N N 0 -3.285 1.606 6.279
80 H662 H 2H66 N N N 0 -2.364 2.791 5.322
81 H663 H 3H66 N N N 0 -4.057 2.435 4.906



SEI : Chemical Bonds

Total Number of Bonds: 83
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C3 C C sing 1.53 N N
2 C2 O1 C O sing 1.43 N N
3 C2 H21 C H sing 1.09 N N
4 C2 H22 C H sing 1.09 N N
5 C3 N4 C N sing 1.47 N N
6 C3 H31 C H sing 1.09 N N
7 C3 H32 C H sing 1.09 N N
8 C15 C22 C C sing 1.48 N N
9 C15 N4 C N sing 1.35 N N
10 C15 O16 C O doub 1.21 N N
11 C19 C20 C C doub 1.39 N Y
12 C19 C27 C C sing 1.48 N N
13 C19 C18 C C sing 1.4 N Y
14 C20 C21 C C sing 1.38 N Y
15 C20 H201 C H sing 1.08 N N
16 C21 C22 C C doub 1.4 N Y
17 C21 H211 C H sing 1.08 N N
18 C22 C17 C C sing 1.39 N Y
19 C27 N28 C N sing 1.35 N N
20 C27 O81 C O doub 1.22 N N
21 C30 C31 C C sing 1.53 N N
22 C30 C35 C C sing 1.53 N N
23 C30 C29 C C sing 1.53 N N
24 C30 H301 C H sing 1.09 N N
25 C31 H311 C H sing 1.09 N N
26 C31 H312 C H sing 1.09 N N
27 C31 H313 C H sing 1.09 N N
28 C35 H351 C H sing 1.09 N N
29 C35 H352 C H sing 1.09 N N
30 C35 H353 C H sing 1.09 N N
31 O1 C6 O C sing 1.43 N N
32 N4 C5 N C sing 1.47 N N
33 C5 C6 C C sing 1.53 N N
34 C5 H51 C H sing 1.09 N N
35 C5 H52 C H sing 1.09 N N
36 C6 H61 C H sing 1.09 N N
37 C6 H62 C H sing 1.09 N N
38 C17 C18 C C doub 1.38 N Y
39 C17 H171 C H sing 1.08 N N
40 C18 H182 C H sing 1.08 N N
41 N28 C29 N C sing 1.46 N N
42 N28 H281 N H sing 0.97 N N
43 C29 C40 C C sing 1.5 N N
44 C29 H291 C H sing 1.09 N N
45 C40 O42 C O doub 1.21 N N
46 C40 N54 C N sing 1.35 N N
47 C44 C47 C C sing 1.54 N N
48 C44 C52 C C sing 1.51 N N
49 C44 N54 C N sing 1.47 N N
50 C44 H441 C H sing 1.09 N N
51 C45 C46 C C sing 1.55 N N
52 C45 N54 C N sing 1.47 N N
53 C45 H451 C H sing 1.09 N N
54 C45 H452 C H sing 1.09 N N
55 C46 C47 C C sing 1.55 N N
56 C46 H461 C H sing 1.09 N N
57 C46 H462 C H sing 1.09 N N
58 C47 H471 C H sing 1.09 N N
59 C47 H472 C H sing 1.09 N N
60 C52 N53 C N sing 1.35 N N
61 C52 O58 C O doub 1.21 N N
62 N53 C59 N C sing 1.46 N N
63 N53 H531 N H sing 0.97 N N
64 C59 C61 C C sing 1.53 N N
65 C59 C71 C C sing 1.51 N N
66 C59 H591 C H sing 1.09 N N
67 C61 C62 C C sing 1.53 N N
68 C61 C66 C C sing 1.53 N N
69 C61 H611 C H sing 1.09 N N
70 C62 H621 C H sing 1.09 N N
71 C62 H622 C H sing 1.09 N N
72 C62 H623 C H sing 1.09 N N
73 C66 H661 C H sing 1.09 N N
74 C66 H662 C H sing 1.09 N N
75 C66 H663 C H sing 1.09 N N
76 C71 C73 C C sing 1.51 N N
77 C71 O74 C O doub 1.21 N N
78 C73 F75 C F sing 1.4 N N
79 C73 F76 C F sing 1.4 N N
80 C73 C77 C C sing 1.53 N N
81 C77 F78 C F sing 1.4 N N
82 C77 F79 C F sing 1.4 N N
83 C77 F80 C F sing 1.4 N N



SEI : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
SEI 1b0e Open in New Window Bound ligand 1 1
SEI 1b0f Open in New Window Bound ligand 1 1