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BioLiP

PDB CCD ID: RI3
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F2 N4 O2
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
InChIKey: NYJHYZIQBWNOCJ-SGTLLEGYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@]1(F)CN(C[C@H]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(C(C4)(C(=O)O)F)C5CC5
CACTVS 3.385OC(=O)[C]1(F)CN(C[CH]1C2CC2)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H]([C@@](C4)(C(=O)O)F)C5CC5
ACDLabs 12.01O=C(O)C1(F)CN(CC1C1CC1)c1ncnc2[NH]c3cc(F)ccc3c12
Name:(3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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