Chemical Components in the PDB

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8HP : Summary

Code

8HP

One-letter code

X

Molecule name

6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
OpenEye OEToolkits 2.0.6 8-[(4-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,11(16)-tetraen-7-one

Formula

C18 H15 Cl N4 O S

Formal charge

0

Molecular weight

370.856 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5c(CN3C(n4c(c2c1CCCCc1sc23)ncn4)=O)ccc(c5)Cl
SMILES CACTVS 3.385 Clc1ccc(CN2C(=O)n3ncnc3c4c5CCCCc5sc24)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN2c3c(c4c(s3)CCCC4)-c5ncnn5C2=O)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(CN2C(=O)n3ncnc3c4c5CCCCc5sc24)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN2c3c(c4c(s3)CCCC4)-c5ncnn5C2=O)Cl

IUPAC InChI

InChI=1S/C18H15ClN4OS/c19-12-7-5-11(6-8-12)9-22-17-15(13-3-1-2-4-14(13)25-17)16-20-10-21-23(16)18(22)24/h5-8,10H,1-4,9H2

IUPAC InChI key

SRUIZVZXCPBTGE-UHFFFAOYSA-N
8HP

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-07

Last modified at

2017-04-21

Status

Released

Obsoleted

Not Assigned