Chemical Components in the PDB

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ATT : Summary

Code

ATT

One-letter code

X

Molecule name

2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 (2S)-N-methyl-3-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide

Formula

C13 H15 N5 O2 S2

Formal charge

0

Molecular weight

337.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2
SMILES CACTVS 3.341 CNC(=O)[CH](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
SMILES OpenEye OEToolkits 1.5.0 CNC(=O)C(Cc1ccccc1)NC(=O)Nc2nnc(s2)S
Canonical SMILES CACTVS 3.341 CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2
Canonical SMILES OpenEye OEToolkits 1.5.0 CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2nnc(s2)S

IUPAC InChI

InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1

IUPAC InChI key

RKWXKADYTDWZIJ-VIFPVBQESA-N
ATT

wwPDB Information

Atom count

37 (22 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

2011-06-04

Status

Released

Obsoleted

Not Assigned



ATT : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 S N N 0 0.899 0.366 2.484
2 C2 C C2 N N N 0 2.395 0.318 2.66
3 C3 C C3 N N N 0 4.53 -0.846 2.515
4 C7 C C7 N Y N 0 -3.346 1.134 3.76
5 C8 C C8 N Y N 0 -4.02 0.03 3.273
6 C9 C C9 N Y N 0 -3.322 -1.117 2.948
7 C10 C C10 N Y N 0 -1.95 -1.161 3.11
8 C11 C C11 N Y N 0 0.023 -0.329 -2.193
9 C12 C C12 N Y N 0 -0.226 0.229 -4.81
10 N3 N N3 N Y N 0 0.141 1.177 -3.969
11 N4 N N4 N Y N 0 0.263 0.891 -2.629
12 S1 S S1 N Y N 0 -0.417 -1.164 -3.709
13 S2 S S2 N N N 0 -0.466 0.315 -6.554
14 N N N N N N 0 0.088 -0.831 -0.895
15 C C C N N N 0 0.446 -0.024 0.122
16 O O O N N N 0 0.713 1.142 -0.091
17 N1 N N1 N N N 0 0.51 -0.511 1.377
18 O1 O O1 N N N 0 2.987 1.288 3.086
19 N2 N N2 N N N 0 3.076 -0.8 2.344
20 C4 C C4 N N N 0 0.219 -0.104 3.772
21 C5 C C5 N Y N 0 -1.276 -0.056 3.596
22 C6 C C6 N Y N 0 -1.974 1.089 3.926
23 H1 H H1 N N N 0 0.592 1.388 2.263
24 H31 H 1H3 N N N 0 4.901 -1.825 2.209
25 H32 H 2H3 N N N 0 4.993 -0.074 1.9
26 H33 H 3H3 N N N 0 4.779 -0.674 3.562
27 H7 H H7 N N N 0 -3.891 2.031 4.014
28 H8 H H8 N N N 0 -5.092 0.064 3.147
29 H9 H H9 N N N 0 -3.849 -1.98 2.568
30 H10 H H10 N N N 0 -1.404 -2.058 2.856
31 HS2 H HS2 N N N 0 -0.168 1.609 -6.767
32 HN H HN N N N 0 -0.124 -1.762 -0.724
33 HN1 H HN1 N N N 0 0.297 -1.442 1.548
34 HN2 H HN2 N N N 0 2.603 -1.575 2.003
35 H41 H 1H4 N N N 0 0.527 -1.126 3.992
36 H42 H 2H4 N N N 0 0.509 0.548 4.595
37 H6 H H6 N N N 0 -1.448 1.952 4.306



ATT : Chemical Bonds

Total Number of Bonds: 38
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 N1 C N sing 1.46 N N
3 C1 C4 C C sing 1.53 N N
4 C1 H1 C H sing 1.09 N N
5 C2 O1 C O doub 1.21 N N
6 C2 N2 C N sing 1.35 N N
7 C3 N2 C N sing 1.46 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 C3 H33 C H sing 1.09 N N
11 C7 C8 C C doub 1.38 N Y
12 C7 C6 C C sing 1.38 N Y
13 C7 H7 C H sing 1.08 N N
14 C8 C9 C C sing 1.38 N Y
15 C8 H8 C H sing 1.08 N N
16 C9 C10 C C doub 1.38 N Y
17 C9 H9 C H sing 1.08 N N
18 C10 C5 C C sing 1.38 N Y
19 C10 H10 C H sing 1.08 N N
20 C11 N4 C N doub 1.32 N Y
21 C11 S1 C S sing 1.79 N Y
22 C11 N C N sing 1.39 N N
23 C12 N3 C N doub 1.32 N Y
24 C12 S1 C S sing 1.79 N Y
25 C12 S2 C S sing 1.76 N N
26 N3 N4 N N sing 1.38 N Y
27 S2 HS2 S H sing 1.34 N N
28 N C N C sing 1.35 N N
29 N HN N H sing 0.97 N N
30 C O C O doub 1.21 N N
31 C N1 C N sing 1.35 N N
32 N1 HN1 N H sing 0.97 N N
33 N2 HN2 N H sing 0.97 N N
34 C4 C5 C C sing 1.51 N N
35 C4 H41 C H sing 1.09 N N
36 C4 H42 C H sing 1.09 N N
37 C5 C6 C C doub 1.38 N Y
38 C6 H6 C H sing 1.08 N N



ATT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ATT 3usn Open in New Window Bound ligand 1 1