Chemical Components in the PDB

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EY1 : Summary

Code

EY1

One-letter code

X

Molecule name

2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-(1-adamantyl)phenyl]-2-(4~{H}-1,2,4-triazol-3-ylsulfanyl)ethanamide

Formula

C20 H24 N4 O S

Formal charge

0

Molecular weight

368.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1C24CC3CC(CC(C2)C3)C4)NC(=O)CSc5nncn5
SMILES CACTVS 3.385 O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5
Canonical SMILES CACTVS 3.385 O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5

IUPAC InChI

InChI=1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)/t13-,14+,15-,20-

IUPAC InChI key

UUKXOVBCMOZQNC-PVGDPBLGSA-N
EY1

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-12

Last modified at

2020-06-26

Status

Released

Obsoleted

Not Assigned