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BioLiP

PDB CCD ID: 6TI
Number of entries in BioLiP: 2
Chemical formula: C25 H28 N4 O3
InChI: InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1
InChIKey: KRGAGJKQQRBFEC-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CCCC3C(=O)Nc4cccc5c4cn[nH]5
CACTVS 3.385COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5c4cn[nH]5
Name:(2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide
ChEMBL: CHEMBL5178312
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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