Chemical Components in the PDB

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H98 : Summary

Code

H98

One-letter code

X

Molecule name

~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide

Formula

C19 H24 N2 O4

Formal charge

0

Molecular weight

344.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(c2)NC=O)O)O

IUPAC InChI

InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1

IUPAC InChI key

BPZSYCZIITTYBL-YJYMSZOUSA-N
H98

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-30

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned