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BioLiP

PDB CCD ID: B38
Number of entries in BioLiP: 3
Chemical formula: C22 H21 N3 O3
InChI: InChI=1S/C22H21N3O3/c1-14-5-6-19-17(11-14)18(26)12-22(28-19)7-9-25(10-8-22)21(27)16-4-2-3-15-13-23-24-20(15)16/h2-6,11,13H,7-10,12H2,1H3,(H,23,24)
InChIKey: IKCMGTBANLMNNP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C4c5c(OC3(CCN(C(=O)c2cccc1cnnc12)CC3)C4)ccc(c5)C
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)CC3(O2)CCN(CC3)C(=O)c4cccc5c4[nH]nc5
CACTVS 3.341Cc1ccc2OC3(CCN(CC3)C(=O)c4cccc5cn[nH]c45)CC(=O)c2c1
Name:1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one
ChEMBL: CHEMBL1090121
ZINC: ZINC000049067414
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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