Chemical Components in the PDB

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BD0 : Summary

Code

BD0

One-letter code

X

Molecule name

[(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone

Synonyms

1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone

Formula

C22 H23 Cl F2 N2 O3

Formal charge

0

Molecular weight

436.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH]2c3ccc(CN4CCC(F)(F)C4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc(c(cc4O)O)Cl
Canonical SMILES CACTVS 3.385 Oc1cc(O)c(cc1Cl)C(=O)N2CCC[C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c(cc4O)O)Cl

IUPAC InChI

InChI=1S/C22H23ClF2N2O3/c23-17-10-16(19(28)11-20(17)29)21(30)27-8-1-2-18(27)15-5-3-14(4-6-15)12-26-9-7-22(24,25)13-26/h3-6,10-11,18,28-29H,1-2,7-9,12-13H2/t18-/m1/s1

IUPAC InChI key

MKPBMJPMGDZEOP-GOSISDBHSA-N
BD0

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-11

Last modified at

2023-05-11

Status

Released

Obsoleted

Not Assigned