Chemical Components in the PDB

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YQD : Summary

Code

YQD

One-letter code

X

Molecule name

N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-(8-chloranyl-2-methyl-5-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methyl-phenyl]methanesulfonamide

Formula

C18 H16 Cl N5 O3 S

Formal charge

0

Molecular weight

417.869 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
SMILES CACTVS 3.385 Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](C)(=O)=O)cc4C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)C
Canonical SMILES CACTVS 3.385 Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](C)(=O)=O)cc4C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C18H16ClN5O3S/c1-9-6-11(23-28(3,26)27)4-5-12(9)13-7-14-16(8-15(13)19)21-18(25)24-17(14)20-10(2)22-24/h4-8,23H,1-3H3,(H,21,25)

IUPAC InChI key

RXWRFWXLZLLXSL-UHFFFAOYSA-N
YQD

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-22

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned