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BioLiP

PDB CCD ID: BI8
Number of entries in BioLiP: 3
Chemical formula: C24 H22 N4 O2
InChI: InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
InChIKey: UQHKJRCFSLMWIA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN
CACTVS 3.341Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCN)c5ccccc45
ACDLabs 10.04O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5
Name:3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
ChEMBL: CHEMBL269264
DrugBank: DB01946
ZINC: ZINC000002011710
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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