Chemical Components in the PDB

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B4A : Summary

Code

B4A

One-letter code

X

Molecule name

2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.6 2-phenyl-~{N}-[5-[[1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

Formula

C25 H26 N8 O2 S2

Formal charge

0

Molecular weight

534.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5
SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5
Canonical SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5

IUPAC InChI

InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)

IUPAC InChI key

MRYCNTHLPRENBA-UHFFFAOYSA-N
B4A

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-31

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned