Chemical Components in the PDB

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M51 : Summary

Code

M51

One-letter code

X

Molecule name

{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
OpenEye OEToolkits 1.7.2 [(2S,4S)-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

Formula

C22 H30 N6 O S

Formal charge

0

Molecular weight

426.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5
SMILES CACTVS 3.370 Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5
Canonical SMILES CACTVS 3.370 Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(n(n1)c2ccccc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5

IUPAC InChI

InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1

IUPAC InChI key

WGRQANOPCQRCME-PMACEKPBSA-N
M51

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned