Chemical Components in the PDB

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ZR4 : Summary

Code

ZR4

One-letter code

X

Molecule name

7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(~{R})-(4-chloranyl-3-fluoranyl-phenyl)-oxidanyl-methyl]oxolane-3,4-diol

Formula

C17 H16 Cl F N4 O4

Formal charge

0

Molecular weight

394.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1F)C(O)C1OC(n2ccc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 Nc1ncnc2n(ccc12)[CH]3O[CH]([CH](O)[CH]3O)[CH](O)c4ccc(Cl)c(F)c4
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(C2C(C(C(O2)n3ccc4c3ncnc4N)O)O)O)F)Cl
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccc(Cl)c(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O)O)F)Cl

IUPAC InChI

InChI=1S/C17H16ClFN4O4/c18-9-2-1-7(5-10(9)19)11(24)14-12(25)13(26)17(27-14)23-4-3-8-15(20)21-6-22-16(8)23/h1-6,11-14,17,24-26H,(H2,20,21,22)/t11-,12+,13-,14-,17-/m1/s1

IUPAC InChI key

GTCYWLXMJRCJNE-QFRSUPTLSA-N
ZR4

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-21

Last modified at

2021-11-12

Status

Released

Obsoleted

Not Assigned