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BioLiP

PDB CCD ID: LJ9
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N4
InChI: InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3/t15-,16+
InChIKey: JRGJWNYNELQBIY-IYBDPMFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCc1c2ccc(cc2n(n1)c3ccccc3)N4CC5CNCC5C4
ACDLabs 12.01n2c(c1ccc(cc1n2c3ccccc3)N5CC4CNCC4C5)CC
OpenEye OEToolkits 1.7.2CCc1c2ccc(cc2n(n1)c3ccccc3)N4C[C@H]5CNC[C@H]5C4
CACTVS 3.370CCc1nn(c2ccccc2)c3cc(ccc13)N4C[C@@H]5CNC[C@@H]5C4
CACTVS 3.370CCc1nn(c2ccccc2)c3cc(ccc13)N4C[CH]5CNC[CH]5C4
Name:3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole
ZINC: ZINC000072142437
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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