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998 : Summary

Code

998

One-letter code

X

Molecule name

N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

Formula

C25 H38 N4 O3

Formal charge

0

Molecular weight

442.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3
SMILES CACTVS 3.341 CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC
Canonical SMILES CACTVS 3.341 CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC

IUPAC InChI

InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1

IUPAC InChI key

JUJIMRZGUBTJRV-NASSWSRMSA-N
998

wwPDB Information

Atom count

70 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



998 : Atoms of Molecule

Total Number of Atoms: 70
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -4.22 0.951 0.035
2 C2 C C2 R N N 0 -4.169 -0.532 0.295
3 C3 C C3 N Y N 0 -5.4 1.657 -0.002
4 C4 C C4 N Y N 0 -3.015 1.613 -0.168
5 N5 N N5 N N N 0 -3.197 -1.149 -0.612
6 C6 C C6 N N N 0 -5.541 -1.164 0.069
7 C7 C C7 N N N 0 -6.742 1.004 0.203
8 C8 C C8 N Y N 0 -5.376 3.026 -0.238
9 C9 C C9 N Y N 0 -2.993 2.971 -0.405
10 C10 C C10 N N N 0 -1.889 -1.165 -0.288
11 C11 C C11 N N N 0 -6.579 -0.363 0.864
12 C12 C C12 N Y N 0 -4.179 3.681 -0.439
13 C13 C C13 S N N 0 -0.89 -1.8 -1.221
14 O14 O O14 N N N 0 -1.516 -0.669 0.754
15 N15 N N15 N N N 0 0.464 -1.709 -0.656
16 C16 C C16 N N N 0 -1.214 -3.298 -1.396
17 C17 C C17 N N N 0 1.123 -0.567 -0.375
18 C18 C C18 N N N 0 0.98 -3.073 -0.442
19 C19 C C19 N N N 0 0.191 -3.956 -1.44
20 C20 C C20 S N N 0 2.46 -0.62 0.318
21 O21 O O21 N N N 0 0.64 0.503 -0.681
22 N22 N N22 N N N 0 3.297 0.488 -0.149
23 C23 C C23 N N N 0 2.255 -0.501 1.83
24 C24 C C24 N N N 0 4.64 0.39 -0.09
25 C25 C C25 N N N 0 1.57 0.829 2.149
26 C26 C C26 N N N 0 1.378 -1.656 2.318
27 C27 C C27 N N N 0 3.612 -0.559 2.534
28 C28 C C28 S N N 0 5.5 1.53 -0.571
29 O29 O O29 N N N 0 5.155 -0.615 0.35
30 N30 N N30 N N N 0 6.917 1.179 -0.402
31 C31 C C31 N N N 0 5.214 1.796 -2.05
32 CNM C CNM N N N 0 7.655 2.445 -0.291
33 H43 H H43 N N N 0 -3.859 -0.706 1.326
34 H35 H H35 N N N 0 -2.088 1.059 -0.141
35 H44 H H44 N N N 0 -3.496 -1.546 -1.445
36 HS1 H HS1 N N N 0 -5.788 -1.134 -0.992
37 HS2 H HS2 N N N 0 -5.531 -2.197 0.415
38 HW1 H HW1 N N N 0 -7.233 0.88 -0.762
39 HW2 H HW2 N N N 0 -7.357 1.64 0.84
40 H36 H H36 N N N 0 -6.302 3.581 -0.264
41 H34 H H34 N N N 0 -2.053 3.479 -0.564
42 HV1 H HV1 N N N 0 -7.533 -0.89 0.858
43 HV2 H HV2 N N N 0 -6.236 -0.236 1.891
44 H33 H H33 N N N 0 -4.169 4.746 -0.623
45 HPA H HPA N N N 0 -0.917 -1.299 -2.189
46 HP1 H HP1 N N N 0 -1.751 -3.473 -2.328
47 HP2 H HP2 N N N 0 -1.786 -3.668 -0.545
48 HR1 H HR1 N N N 0 2.047 -3.114 -0.66
49 HR2 H HR2 N N N 0 0.788 -3.394 0.582
50 HQ1 H HQ1 N N N 0 0.62 -3.894 -2.44
51 HQ2 H HQ2 N N N 0 0.149 -4.991 -1.098
52 HTA H HTA N N N 0 2.95 -1.566 0.091
53 H53 H H53 N N N 0 2.884 1.293 -0.502
54 HT21 H HT21 N N N 0 1.836 -2.605 2.036
55 HT11 H HT11 N N N 0 0.604 0.87 1.647
56 HT12 H HT12 N N N 0 1.424 0.913 3.226
57 HT13 H HT13 N N N 0 2.195 1.652 1.802
58 HT22 H HT22 N N N 0 1.283 -1.607 3.402
59 HT23 H HT23 N N N 0 0.391 -1.58 1.862
60 HT31 H HT31 N N N 0 4.237 0.264 2.187
61 HT32 H HT32 N N N 0 3.466 -0.474 3.611
62 HT33 H HT33 N N N 0 4.1 -1.506 2.307
63 HAA H HAA N N N 0 5.276 2.425 0.009
64 H67 H H67 N N N 0 7.213 0.745 -1.263
65 HB1 H HB1 N N N 0 4.163 2.057 -2.176
66 HB2 H HB2 N N N 0 5.837 2.621 -2.398
67 HB3 H HB3 N N N 0 5.439 0.901 -2.631
68 HM1 H HM1 N N N 0 7.506 3.032 -1.197
69 HM2 H HM2 N N N 0 7.288 3.005 0.57
70 HM3 H HM3 N N N 0 8.717 2.236 -0.163



998 : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 C3 C C doub 1.38 N Y
3 C1 C4 C C sing 1.39 N Y
4 C2 N5 C N sing 1.47 N N
5 C2 C6 C C sing 1.53 N N
6 C2 H43 C H sing 1.09 N N
7 C3 C7 C C sing 1.51 N N
8 C3 C8 C C sing 1.39 N Y
9 C4 C9 C C doub 1.38 N Y
10 C4 H35 C H sing 1.08 N N
11 N5 C10 N C sing 1.35 N N
12 N5 H44 N H sing 0.97 N N
13 C6 C11 C C sing 1.53 N N
14 C6 HS1 C H sing 1.09 N N
15 C6 HS2 C H sing 1.09 N N
16 C7 C11 C C sing 1.53 N N
17 C7 HW1 C H sing 1.09 N N
18 C7 HW2 C H sing 1.09 N N
19 C8 C12 C C doub 1.38 N Y
20 C8 H36 C H sing 1.08 N N
21 C9 C12 C C sing 1.38 N Y
22 C9 H34 C H sing 1.08 N N
23 C10 C13 C C sing 1.51 N N
24 C10 O14 C O doub 1.21 N N
25 C11 HV1 C H sing 1.09 N N
26 C11 HV2 C H sing 1.09 N N
27 C12 H33 C H sing 1.08 N N
28 C13 N15 C N sing 1.47 N N
29 C13 C16 C C sing 1.54 N N
30 C13 HPA C H sing 1.09 N N
31 N15 C17 N C sing 1.35 N N
32 N15 C18 N C sing 1.47 N N
33 C16 C19 C C sing 1.55 N N
34 C16 HP1 C H sing 1.09 N N
35 C16 HP2 C H sing 1.09 N N
36 C17 C20 C C sing 1.51 N N
37 C17 O21 C O doub 1.21 N N
38 C18 C19 C C sing 1.55 N N
39 C18 HR1 C H sing 1.09 N N
40 C18 HR2 C H sing 1.09 N N
41 C19 HQ1 C H sing 1.09 N N
42 C19 HQ2 C H sing 1.09 N N
43 C20 N22 C N sing 1.47 N N
44 C20 C23 C C sing 1.53 N N
45 C20 HTA C H sing 1.09 N N
46 N22 C24 N C sing 1.35 N N
47 N22 H53 N H sing 0.97 N N
48 C23 C25 C C sing 1.53 N N
49 C23 C26 C C sing 1.53 N N
50 C23 C27 C C sing 1.53 N N
51 C24 C28 C C sing 1.51 N N
52 C24 O29 C O doub 1.21 N N
53 C25 HT11 C H sing 1.09 N N
54 C25 HT12 C H sing 1.09 N N
55 C25 HT13 C H sing 1.09 N N
56 C26 HT21 C H sing 1.09 N N
57 C26 HT22 C H sing 1.09 N N
58 C26 HT23 C H sing 1.09 N N
59 C27 HT31 C H sing 1.09 N N
60 C27 HT32 C H sing 1.09 N N
61 C27 HT33 C H sing 1.09 N N
62 C28 N30 C N sing 1.47 N N
63 C28 C31 C C sing 1.53 N N
64 C28 HAA C H sing 1.09 N N
65 N30 CNM N C sing 1.47 N N
66 N30 H67 N H sing 1.01 N N
67 C31 HB1 C H sing 1.09 N N
68 C31 HB2 C H sing 1.09 N N
69 C31 HB3 C H sing 1.09 N N
70 CNM HM1 C H sing 1.09 N N
71 CNM HM2 C H sing 1.09 N N
72 CNM HM3 C H sing 1.09 N N



998 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
998 1tfq Open in New Window Bound ligand 1 1