Chemical Components in the PDB

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1VT : Summary

Code

1VT

One-letter code

X

Molecule name

N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide
OpenEye OEToolkits 1.7.6 4-phenyl-N-(phenylmethyl)-2-[3-[(phenylmethyl)amino]propanoylamino]thiophene-3-carboxamide

Formula

C28 H27 N3 O2 S

Formal charge

0

Molecular weight

469.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNCc4ccccc4
SMILES CACTVS 3.385 O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4
Canonical SMILES CACTVS 3.385 O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4

IUPAC InChI

InChI=1S/C28H27N3O2S/c32-25(16-17-29-18-21-10-4-1-5-11-21)31-28-26(24(20-34-28)23-14-8-3-9-15-23)27(33)30-19-22-12-6-2-7-13-22/h1-15,20,29H,16-19H2,(H,30,33)(H,31,32)

IUPAC InChI key

WYXRECOQBJBCCU-UHFFFAOYSA-N
1VT

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-24

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned



1VT : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 -2.036 1.237 0.221
2 C02 C C02 N N N 0 -2.377 0.079 1.051
3 O01 O O01 N N N 0 -2.419 0.191 2.263
4 N01 N N01 N N N 0 -2.644 -1.109 0.474
5 C1 C C1 N N N 0 -2.985 -2.266 1.304
6 C03 C C03 N Y N 0 -3.237 -3.461 0.421
7 C04 C C04 N Y N 0 -2.193 -4.303 0.083
8 C05 C C05 N Y N 0 -2.424 -5.399 -0.727
9 C06 C C06 N Y N 0 -3.698 -5.654 -1.199
10 C07 C C07 N Y N 0 -4.741 -4.812 -0.861
11 C08 C C08 N Y N 0 -4.512 -3.72 -0.046
12 C09 C C09 N Y N 0 -0.756 1.556 -0.145
13 N N N N N N 0 0.368 0.832 0.22
14 C10 C C10 N N N 0 1.588 1.229 -0.192
15 O O O N N N 0 1.703 2.219 -0.882
16 C11 C C11 N N N 0 2.811 0.442 0.205
17 C2 C C2 N N N 0 4.057 1.101 -0.389
18 N23 N N23 N N N 0 5.248 0.334 -0.002
19 C25 C C25 N N N 0 6.467 0.938 -0.557
20 C12 C C12 N Y N 0 7.666 0.126 -0.14
21 C13 C C13 N Y N 0 8.102 -0.919 -0.932
22 C14 C C14 N Y N 0 9.201 -1.665 -0.549
23 C15 C C15 N Y N 0 9.865 -1.365 0.626
24 C16 C C16 N Y N 0 9.428 -0.319 1.418
25 C17 C C17 N Y N 0 8.332 0.429 1.033
26 S S S N Y N 0 -0.729 2.961 -1.108
27 C18 C C18 N Y N 0 -2.472 3.146 -1.034
28 C19 C C19 N Y N 0 -3.021 2.166 -0.307
29 C20 C C20 N Y N 0 -4.478 2.046 -0.059
30 C21 C C21 N Y N 0 -5.202 3.145 0.401
31 C22 C C22 N Y N 0 -6.557 3.027 0.631
32 C23 C C23 N Y N 0 -7.198 1.822 0.405
33 C24 C C24 N Y N 0 -6.485 0.728 -0.051
34 C C C N Y N 0 -5.13 0.836 -0.29
35 H1 H H1 N N N 0 -2.611 -1.197 -0.492
36 H2 H H2 N N N 0 -2.16 -2.483 1.982
37 H3 H H3 N N N 0 -3.882 -2.047 1.883
38 H4 H H4 N N N 0 -1.198 -4.103 0.451
39 H5 H H5 N N N 0 -1.608 -6.056 -0.992
40 H6 H H6 N N N 0 -3.878 -6.51 -1.832
41 H7 H H7 N N N 0 -5.736 -5.011 -1.23
42 H8 H H8 N N N 0 -5.328 -3.065 0.221
43 H9 H H9 N N N 0 0.277 0.04 0.773
44 H10 H H10 N N N 0 2.893 0.422 1.292
45 H11 H H11 N N N 0 2.724 -0.578 -0.171
46 H12 H H12 N N N 0 3.974 1.12 -1.476
47 H13 H H13 N N N 0 4.143 2.12 -0.013
48 H14 H H14 N N N 0 5.164 -0.632 -0.284
49 H16 H H16 N N N 0 6.401 0.957 -1.645
50 H17 H H17 N N N 0 6.57 1.957 -0.182
51 H18 H H18 N N N 0 7.583 -1.154 -1.85
52 H19 H H19 N N N 0 9.542 -2.482 -1.168
53 H20 H H20 N N N 0 10.723 -1.947 0.925
54 H21 H H21 N N N 0 9.946 -0.085 2.336
55 H22 H H22 N N N 0 7.991 1.246 1.652
56 H23 H H23 N N N 0 -3.026 3.94 -1.512
57 H24 H H24 N N N 0 -4.703 4.086 0.578
58 H25 H H25 N N N 0 -7.119 3.878 0.987
59 H26 H H26 N N N 0 -8.259 1.735 0.586
60 H27 H H27 N N N 0 -6.99 -0.21 -0.225
61 H28 H H28 N N N 0 -4.575 -0.018 -0.651



1VT : 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 C17 C16 C C doub 1.38 N Y
2 C17 C12 C C sing 1.38 N Y
3 O C10 O C doub 1.21 N N
4 C16 C15 C C sing 1.38 N Y
5 S C18 S C sing 1.75 N Y
6 S C09 S C sing 1.7 N Y
7 C25 C12 C C sing 1.51 N N
8 C25 N23 C N sing 1.47 N N
9 C12 C13 C C doub 1.38 N Y
10 C18 C19 C C doub 1.34 N Y
11 C15 C14 C C doub 1.38 N Y
12 C10 C11 C C sing 1.51 N N
13 C10 N C N sing 1.35 N N
14 C11 C2 C C sing 1.53 N N
15 C2 N23 C N sing 1.47 N N
16 C13 C14 C C sing 1.38 N Y
17 C09 N C N sing 1.39 N N
18 C09 C01 C C doub 1.37 N Y
19 C19 C01 C C sing 1.45 N Y
20 C19 C20 C C sing 1.48 N N
21 C01 C02 C C sing 1.46 N N
22 C20 C21 C C doub 1.39 N Y
23 C20 C C C sing 1.39 N Y
24 C21 C22 C C sing 1.38 N Y
25 C C24 C C doub 1.38 N Y
26 C22 C23 C C doub 1.38 N Y
27 C24 C23 C C sing 1.38 N Y
28 N01 C02 N C sing 1.35 N N
29 N01 C1 N C sing 1.46 N N
30 C02 O01 C O doub 1.22 N N
31 C1 C03 C C sing 1.51 N N
32 C08 C03 C C doub 1.38 N Y
33 C08 C07 C C sing 1.38 N Y
34 C03 C04 C C sing 1.38 N Y
35 C07 C06 C C doub 1.38 N Y
36 C04 C05 C C doub 1.38 N Y
37 C06 C05 C C sing 1.38 N Y
38 N01 H1 N H sing 0.97 N N
39 C1 H2 C H sing 1.09 N N
40 C1 H3 C H sing 1.09 N N
41 C04 H4 C H sing 1.08 N N
42 C05 H5 C H sing 1.08 N N
43 C06 H6 C H sing 1.08 N N
44 C07 H7 C H sing 1.08 N N
45 C08 H8 C H sing 1.08 N N
46 N H9 N H sing 0.97 N N
47 C11 H10 C H sing 1.09 N N
48 C11 H11 C H sing 1.09 N N
49 C2 H12 C H sing 1.09 N N
50 C2 H13 C H sing 1.09 N N
51 N23 H14 N H sing 1.01 N N
52 C25 H16 C H sing 1.09 N N
53 C25 H17 C H sing 1.09 N N
54 C13 H18 C H sing 1.08 N N
55 C14 H19 C H sing 1.08 N N
56 C15 H20 C H sing 1.08 N N
57 C16 H21 C H sing 1.08 N N
58 C17 H22 C H sing 1.08 N N
59 C18 H23 C H sing 1.08 N N
60 C21 H24 C H sing 1.08 N N
61 C22 H25 C H sing 1.08 N N
62 C23 H26 C H sing 1.08 N N
63 C24 H27 C H sing 1.08 N N
64 C H28 C H sing 1.08 N N



1VT : Used in PDB Entries

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