Chemical Components in the PDB

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MKH : Summary

Code

MKH

One-letter code

X

Molecule name

1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.0 1-[3-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione

Formula

C24 H27 N3 O5 S

Formal charge

0

Molecular weight

469.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N3C(C(O)(c1ccccc1)c2ccccc2)CCC3)CCCN4C=CC(=O)NC4=O
SMILES CACTVS 3.370 OC([CH]1CCCN1[S](=O)(=O)CCCN2C=CC(=O)NC2=O)(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C(c2ccccc2)(C3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O)O
Canonical SMILES CACTVS 3.370 OC([C@H]1CCCN1[S](=O)(=O)CCCN2C=CC(=O)NC2=O)(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C(c2ccccc2)([C@H]3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O)O

IUPAC InChI

InChI=1S/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/m1/s1

IUPAC InChI key

NBGXNYZRJDHHHU-OAQYLSRUSA-N
MKH

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned