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BioLiP

PDB CCD ID: SU2
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N3 O2
InChI: InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)
InChIKey: AZGZGRJOCKSSHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC4)C=O
ACDLabs 10.04O=C2Nc1ccccc1C2Cc3ccc(cc3)N4CCN(C=O)CC4
CACTVS 3.341O=CN1CCN(CC1)c2ccc(C[CH]3C(=O)Nc4ccccc34)cc2
CACTVS 3.341O=CN1CCN(CC1)c2ccc(C[C@H]3C(=O)Nc4ccccc34)cc2
Name:3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINONE;
SU4984
DrugBank: DB02058
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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