Chemical Components in the PDB

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1XQ : Summary

Code

1XQ

One-letter code

X

Molecule name

2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
OpenEye OEToolkits 1.7.6 2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]-N-[(4-oxidanylidene-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamide

Formula

C27 H29 F N4 O4 S

Formal charge

0

Molecular weight

524.607 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(C(=O)N3)COCC4)Cc5sccc5
SMILES CACTVS 3.385 Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35)

IUPAC InChI key

SUKHPNUTRMBUST-UHFFFAOYSA-N
1XQ

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-30

Last modified at

2013-08-09

Status

Released

Obsoleted

Not Assigned