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BioLiP

PDB CCD ID: BI4
Number of entries in BioLiP: 7
Chemical formula: C27 H26 N4 O2
InChI: InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1
InChIKey: LBFDERUQORUFIN-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CCC[C@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
OpenEye OEToolkits 1.5.0C[N@]1CCC[C@H]1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
ACDLabs 10.04O=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c4c6ccccc6n(c4)CCC5N(C)CCC5
OpenEye OEToolkits 1.5.0CN1CCCC1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
CACTVS 3.341CN1CCC[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
Name:3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE
DrugBank: DB07458
ZINC: ZINC000003871740
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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