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BioLiP Library

PDB CCD ID: 83H
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N4 O
InChI: InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
InChIKey: AOMMPEGZDRAGRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12
ACDLabs 10.04O=C3N(c2cc1c5c(nc1cc2C3(C)C)c4nnc(c4CCC5)C)CC
OpenEye OEToolkits 1.5.0CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C
Name:8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one;
8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole
ChEMBL: CHEMBL223147
DrugBank: DB07266
ZINC: ZINC000040584963
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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