Chemical Components in the PDB

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OY4 : Summary

Code

OY4

One-letter code

X

Molecule name

N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-[[4-[(~{Z})-~{N}-[(7~{S})-4-fluoranyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-~{N}'-oxidanyl-carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]ethanamide

Formula

C15 H16 F N5 O3 S

Formal charge

0

Molecular weight

365.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(ccc1CC(c1c2)NC(=N/O)\c3nonc3SCCNC(C)=O)F
SMILES CACTVS 3.385 CC(=O)NCCSc1nonc1C(N[CH]2Cc3ccc(F)cc23)=NO
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCCSc1c(non1)C(=NO)NC2Cc3c2cc(cc3)F
Canonical SMILES CACTVS 3.385 CC(=O)NCCSc1nonc1/C(N[C@H]2Cc3ccc(F)cc23)=N/O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCCSc1c(non1)/C(=N/O)/N[C@H]2Cc3c2cc(cc3)F

IUPAC InChI

InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1

IUPAC InChI key

IWTLWDCOKRYTFP-LBPRGKRZSA-N
OY4

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-18

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned