Chemical Components in the PDB

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L9M : Summary

Code

L9M

One-letter code

X

Molecule name

(2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S)-N1-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine

Formula

C20 H22 N6 S

Formal charge

0

Molecular weight

378.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cc1ccc(C[CH](N)CNc2sc(nn2)c3ccc4[nH]nc(C)c4c3)cc1
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)CC(CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N
Canonical SMILES CACTVS 3.352 Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]nc(C)c4c3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N

IUPAC InChI

InChI=1S/C20H22N6S/c1-12-3-5-14(6-4-12)9-16(21)11-22-20-26-25-19(27-20)15-7-8-18-17(10-15)13(2)23-24-18/h3-8,10,16H,9,11,21H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1

IUPAC InChI key

RJESZRNJZYVXEA-INIZCTEOSA-N
L9M

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned