Chemical Components in the PDB

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IN8 : Summary

Code

IN8

One-letter code

X

Molecule name

[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 benzyl {(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl}carbamate
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamate

Formula

C19 H18 N4 O3 S2

Formal charge

0

Molecular weight

414.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1nnc(S)s1)CC(c2ccccc2)NC(=O)OCc3ccccc3
SMILES CACTVS 3.341 Sc1sc(NC(=O)C[CH](NC(=O)OCc2ccccc2)c3ccccc3)nn1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COC(=O)NC(CC(=O)Nc2nnc(s2)S)c3ccccc3
Canonical SMILES CACTVS 3.341 Sc1sc(NC(=O)C[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)nn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COC(=O)N[C@H](CC(=O)Nc2nnc(s2)S)c3ccccc3

IUPAC InChI

InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1

IUPAC InChI key

AWAKNMKLVLWIIQ-OAHLLOKOSA-N
IN8

wwPDB Information

Atom count

46 (28 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

2020-06-17

Status

Released

Obsoleted

Not Assigned