Chemical Components in the PDB

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GYL : Summary

Code

GYL

One-letter code

X

Molecule name

N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
OpenEye OEToolkits 1.7.6 N-[3-[5-[(2-chloranyl-6-fluoranyl-phenyl)methylamino]-1H-1,2,4-triazol-3-yl]phenyl]propanamide

Formula

C18 H17 Cl F N5 O

Formal charge

0

Molecular weight

373.812 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(Cl)c(CNc2nc(c1cc(NC(CC)=O)ccc1)nn2)c(ccc3)F
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2n[nH]c(NCc3c(F)cccc3Cl)n2
SMILES OpenEye OEToolkits 1.7.6 CCC(=O)Nc1cccc(c1)c2nc([nH]n2)NCc3c(cccc3Cl)F
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2n[nH]c(NCc3c(F)cccc3Cl)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(=O)Nc1cccc(c1)c2nc([nH]n2)NCc3c(cccc3Cl)F

IUPAC InChI

InChI=1S/C18H17ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h3-9H,2,10H2,1H3,(H,22,26)(H2,21,23,24,25)

IUPAC InChI key

RBMCVMVCNBYBCI-UHFFFAOYSA-N
GYL

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-24

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned