Chemical Components in the PDB

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M9U : Summary

Code

M9U

One-letter code

X

Molecule name

(4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

Formula

C15 H15 Cl N4 O2

Formal charge

0

Molecular weight

318.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1CC1
SMILES CACTVS 3.385 Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4
Canonical SMILES CACTVS 3.385 Clc1ccc2OCC[C@H](C(=O)Nc3nncn3C4CC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)[C@H](CCO2)C(=O)Nc3nncn3C4CC4

IUPAC InChI

InChI=1S/C15H15ClN4O2/c16-9-1-4-13-12(7-9)11(5-6-22-13)14(21)18-15-19-17-8-20(15)10-2-3-10/h1,4,7-8,10-11H,2-3,5-6H2,(H,18,19,21)/t11-/m0/s1

IUPAC InChI key

MMSFMHOFPDOWCH-NSHDSACASA-N
M9U

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned