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RI3 : Summary

Code

RI3

One-letter code

X

Molecule name

(3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{R},4~{R})-4-cyclopropyl-3-fluoranyl-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid

Formula

C18 H16 F2 N4 O2

Formal charge

0

Molecular weight

358.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(F)CN(CC1C1CC1)c1ncnc2[NH]c3cc(F)ccc3c12
SMILES CACTVS 3.385 OC(=O)[C]1(F)CN(C[CH]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(C(C4)(C(=O)O)F)C5CC5
Canonical SMILES CACTVS 3.385 OC(=O)[C@]1(F)CN(C[C@H]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H]([C@@](C4)(C(=O)O)F)C5CC5

IUPAC InChI

InChI=1S/C18H16F2N4O2/c19-10-3-4-11-13(5-10)23-15-14(11)16(22-8-21-15)24-6-12(9-1-2-9)18(20,7-24)17(25)26/h3-5,8-9,12H,1-2,6-7H2,(H,25,26)(H,21,22,23)/t12-,18-/m0/s1

IUPAC InChI key

NYJHYZIQBWNOCJ-SGTLLEGYSA-N
RI3

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned