Chemical Components in the PDB

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XP7 : Summary

Code

XP7

One-letter code

X

Molecule name

(5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 (5~{S})-5-[3-[4-[(2-chloranyl-4-fluoranyl-phenoxy)methyl]piperidin-1-yl]-3-oxidanylidene-propyl]pyrrolidin-2-one

Formula

C19 H24 Cl F N2 O3

Formal charge

0

Molecular weight

382.857 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl)cc(cc3)F
SMILES CACTVS 3.385 Fc1ccc(OCC2CCN(CC2)C(=O)CC[CH]3CCC(=O)N3)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CCC3CCC(=O)N3
Canonical SMILES CACTVS 3.385 Fc1ccc(OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3

IUPAC InChI

InChI=1S/C19H24ClFN2O3/c20-16-11-14(21)1-4-17(16)26-12-13-7-9-23(10-8-13)19(25)6-3-15-2-5-18(24)22-15/h1,4,11,13,15H,2-3,5-10,12H2,(H,22,24)/t15-/m0/s1

IUPAC InChI key

AKWBGFHQJGRBNZ-HNNXBMFYSA-N
XP7

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-23

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned