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BioLiP Library

PDB CCD ID: 73J
Number of entries in BioLiP: 1
Chemical formula: C28 H18 F N5 O
InChI: InChI=1S/C28H18FN5O/c29-15-8-9-22-23(14-15)33-27(32-22)21-7-3-6-20-24(21)16-4-1-2-5-17(16)25(20)34-28(35)19-11-13-31-26-18(19)10-12-30-26/h1-14,25H,(H,30,31)(H,32,33)(H,34,35)/t25-/m1/s1
InChIKey: JWSGPVAHPYSLBX-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7ccc(cc7n6)F
CACTVS 3.385Fc1ccc2[nH]c(nc2c1)c3cccc4[CH](NC(=O)c5ccnc6[nH]ccc56)c7ccccc7c34
OpenEye OEToolkits 2.0.5c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccnc5c4cc[nH]5)c6[nH]c7ccc(cc7n6)F
CACTVS 3.385Fc1ccc2[nH]c(nc2c1)c3cccc4[C@H](NC(=O)c5ccnc6[nH]ccc56)c7ccccc7c34
Name:~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-carboxamide

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)(download the PDF file).
  • 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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