Chemical Components in the PDB

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Y54 : Summary

Code

Y54

One-letter code

X

Molecule name

5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
OpenEye OEToolkits 2.0.7 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(1~{R},3~{S})-3-oxidanylcyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

Formula

C29 H36 N4 O2 S

Formal charge

0

Molecular weight

504.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c4sc(cc4)CNC5CCC(O)C5
SMILES CACTVS 3.385 C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5)cc4
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCC(C4)O)NC5CNC5
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5

IUPAC InChI

InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1

IUPAC InChI key

IGVYCVBUHQMNRZ-QNIAMRLHSA-N
Y54

wwPDB Information

Atom count

72 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-04

Last modified at

2021-02-19

Status

Released

Obsoleted

Not Assigned