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BioLiP

PDB CCD ID: LG8
Number of entries in BioLiP: 2
Chemical formula: C28 H28 N4 O2
InChI: InChI=1S/C28H27N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3/q+1/p+1/b25-20+,26-24+/t17-/m1/s1
InChIKey: OYDDKWPGAIBVKO-JQQWWDHGSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3C[C@@H](CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6
ACDLabs 10.04O=C3C(=C1\C=[N+](c2ccccc12)C)C(\C(=O)N3)=C5\c4ccccc4[N+]6=C5CC(CN(C)C)CC6
OpenEye OEToolkits 1.5.0C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3CC(CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6
CACTVS 3.341CN(C)C[CH]1CC[N+]2=C(C1)C(c3ccccc23)=C4C(=O)NC(=O)C4=C5C=[N+](C)c6ccccc56
CACTVS 3.341CN(C)C[C@@H]1CC[N+]2=C(C1)\C(c3ccccc23)=C/4C(=O)NC(=O)C/4=C5/C=[N+](C)c6ccccc56
Name:3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
ZINC: ZINC000103548401
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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