Chemical Components in the PDB

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Y38 : Summary

Code

Y38

One-letter code

X

Molecule name

N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
OpenEye OEToolkits 1.7.6 (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid

Formula

C26 H28 N2 O5 S

Formal charge

0

Molecular weight

480.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
SMILES CACTVS 3.370 CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
Canonical SMILES CACTVS 3.370 CC(C)[C@@H](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3

IUPAC InChI

InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1

IUPAC InChI key

BKYHPXRQAHYJBN-XMMPIXPASA-N
Y38

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-25

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



Y38 : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O15 O O15 N N N 0 0.124 -1.032 -2.319
2 S13 S S13 N N N 0 -0.599 -1.622 -1.247
3 O14 O O14 N N N 0 -1.16 -2.926 -1.313
4 N16 N N16 N N N 0 0.417 -1.615 0.061
5 C17 C C17 R N N 0 0.553 -2.817 0.888
6 C18 C C18 N N N 0 0.92 -4.008 0.0010
7 C19 C C19 N N N 0 2.22 -3.705 -0.747
8 C20 C C20 N N N 0 1.111 -5.252 0.871
9 C21 C C21 N N N 0 -0.752 -3.095 1.589
10 O22 O O22 N N N 0 -1.792 -2.733 1.094
11 O23 O O23 N N N 0 -0.757 -3.746 2.763
12 C24 C C24 N N N 0 1.178 -0.408 0.391
13 C25 C C25 N N N 0 2.573 -0.5 -0.231
14 N26 N N26 N N N 0 3.356 0.679 0.149
15 C27 C C27 N N N 0 4.624 0.815 -0.286
16 O28 O O28 N N N 0 5.119 -0.04 -0.994
17 C29 C C29 N Y N 0 5.413 2.005 0.097
18 C34 C C34 N Y N 0 6.727 2.149 -0.352
19 C31 C C31 N Y N 0 7.458 3.262 0.01
20 C32 C C32 N Y N 0 6.892 4.234 0.816
21 C3B C C3B N Y N 0 4.846 2.992 0.906
22 C33 C C33 N Y N 0 5.59 4.097 1.265
23 C10 C C10 N Y N 0 -1.929 -0.526 -0.881
24 C11 C C11 N Y N 0 -3.124 -1.03 -0.399
25 C12 C C12 N Y N 0 -4.168 -0.176 -0.109
26 C7 C C7 N Y N 0 -4.018 1.196 -0.304
27 C8 C C8 N Y N 0 -2.812 1.698 -0.79
28 C9 C C9 N Y N 0 -1.772 0.835 -1.071
29 C1 C C1 N Y N 0 -5.138 2.119 0.0050
30 C2 C C2 N Y N 0 -6.342 1.618 0.495
31 C3 C C3 N Y N 0 -7.381 2.481 0.781
32 C4 C C4 N Y N 0 -7.228 3.841 0.581
33 C5 C C5 N Y N 0 -6.035 4.344 0.094
34 C6 C C6 N Y N 0 -4.988 3.491 -0.19
35 H1 H H1 N N N 0 1.337 -2.66 1.629
36 H2 H H2 N N N 0 0.12 -4.186 -0.717
37 H3 H H3 N N N 0 3.02 -3.527 -0.029
38 H4 H H4 N N N 0 2.481 -4.554 -1.379
39 H5 H H5 N N N 0 2.084 -2.819 -1.367
40 H6 H H6 N N N 0 0.185 -5.468 1.405
41 H7 H H7 N N N 0 1.372 -6.101 0.239
42 H8 H H8 N N N 0 1.911 -5.074 1.59
43 H9 H H9 N N N 0 -1.619 -3.901 3.174
44 H10 H H10 N N N 0 0.661 0.467 -0.0040
45 H11 H H11 N N N 0 1.268 -0.32 1.474
46 H12 H H12 N N N 0 3.073 -1.399 0.128
47 H13 H H13 N N N 0 2.485 -0.543 -1.317
48 H14 H H14 N N N 0 2.961 1.362 0.714
49 H15 H H15 N N N 0 7.17 1.391 -0.98
50 H16 H H16 N N N 0 8.474 3.375 -0.337
51 H17 H H17 N N N 0 7.47 5.1 1.1
52 H18 H H18 N N N 0 3.829 2.888 1.253
53 H19 H H19 N N N 0 5.154 4.859 1.894
54 H20 H H20 N N N 0 -3.239 -2.093 -0.249
55 H21 H H21 N N N 0 -5.101 -0.57 0.266
56 H22 H H22 N N N 0 -2.691 2.76 -0.943
57 H23 H H23 N N N 0 -0.836 1.223 -1.443
58 H24 H H24 N N N 0 -6.463 0.556 0.652
59 H25 H H25 N N N 0 -8.314 2.094 1.162
60 H26 H H26 N N N 0 -8.043 4.513 0.806
61 H27 H H27 N N N 0 -5.921 5.407 -0.062
62 H28 H H28 N N N 0 -4.056 3.885 -0.566



Y38 : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C32 C33 C C doub 1.3840426 N Y
2 C32 C31 C C sing 1.3837544 N Y
3 C33 C3B C C sing 1.3796529 N Y
4 C31 C34 C C doub 1.3799181 N Y
5 C3B C29 C C doub 1.3964738 N Y
6 C34 C29 C C sing 1.3960419 N Y
7 C29 C27 C C sing 1.4782794 N N
8 O28 C27 O C doub 1.215448 N N
9 C27 N26 C N sing 1.3474216 N N
10 N26 C25 N C sing 1.4654453 N N
11 C25 C24 C C sing 1.5301546 N N
12 C20 C18 C C sing 1.5300056 N N
13 C18 C19 C C sing 1.5301349 N N
14 C18 C17 C C sing 1.529686 N N
15 C24 N16 C N sing 1.4645375 N N
16 N16 C17 N C sing 1.4653426 N N
17 N16 S13 N S sing 1.6562515 N N
18 C17 C21 C C sing 1.5072193 N N
19 O22 C21 O C doub 1.2073396 N N
20 C21 O23 C O sing 1.3424239 N N
21 S13 O14 S O doub 1.4210887 N N
22 S13 O15 S O doub 1.4212716 N N
23 S13 C10 S C sing 1.7618377 N N
24 C10 C9 C C doub 1.3831377 N Y
25 C10 C11 C C sing 1.3836058 N Y
26 C9 C8 C C sing 1.3803369 N Y
27 C11 C12 C C doub 1.3796202 N Y
28 C8 C7 C C doub 1.3937848 N Y
29 C12 C7 C C sing 1.3938828 N Y
30 C7 C1 C C sing 1.4838498 N N
31 C2 C1 C C doub 1.3930962 N Y
32 C2 C3 C C sing 1.3806107 N Y
33 C1 C6 C C sing 1.3938828 N Y
34 C3 C4 C C doub 1.3831156 N Y
35 C6 C5 C C doub 1.3800268 N Y
36 C4 C5 C C sing 1.3832668 N Y
37 C17 H1 C H sing 1.0901312 N N
38 C18 H2 C H sing 1.0895908 N N
39 C19 H3 C H sing 1.0895908 N N
40 C19 H4 C H sing 1.0901128 N N
41 C19 H5 C H sing 1.0899045 N N
42 C20 H6 C H sing 1.0905448 N N
43 C20 H7 C H sing 1.0901128 N N
44 C20 H8 C H sing 1.09025 N N
45 O23 H9 O H sing 0.96746576 N N
46 C24 H10 C H sing 1.0903848 N N
47 C24 H11 C H sing 1.0902903 N N
48 C25 H12 C H sing 1.089533 N N
49 C25 H13 C H sing 1.0904077 N N
50 N26 H14 N H sing 0.9704324 N N
51 C34 H15 C H sing 1.0794429 N N
52 C31 H16 C H sing 1.0795527 N N
53 C32 H17 C H sing 1.0792109 N N
54 C3B H18 C H sing 1.0795897 N N
55 C33 H19 C H sing 1.0799912 N N
56 C11 H20 C H sing 1.079673 N N
57 C12 H21 C H sing 1.0799768 N N
58 C8 H22 C H sing 1.0797657 N N
59 C9 H23 C H sing 1.0793628 N N
60 C2 H24 C H sing 1.0803398 N N
61 C3 H25 C H sing 1.0795457 N N
62 C4 H26 C H sing 1.0800158 N N
63 C5 H27 C H sing 1.080417 N N
64 C6 H28 C H sing 1.079461 N N



Y38 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Y38 4h84 Open in New Window Bound ligand 2 1