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