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BioLiP

PDB CCD ID: 85X
Number of entries in BioLiP: 2
Chemical formula: C24 H18 N4 O
InChI: InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36
OpenEye OEToolkits 2.0.6Cn1c2ccccc2c3c1c4c(c5ccccc5n4CCC#N)c6c3C(=O)NC6
Name:12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole;
Go 6976
ChEMBL: CHEMBL302449
DrugBank: DB17029
ZINC: ZINC000001554668
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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