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BioLiP

PDB CCD ID: G9D
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N4 O2
InChI: InChI=1S/C15H16N4O2/c20-15-10-2-1-3-12-14(10)11(8-16-12)13(17-18-15)9-19-4-6-21-7-5-19/h1-3,8,16H,4-7,9H2,(H,18,20)
InChIKey: VLZMFVRHOYPDFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4
CACTVS 3.352O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34
Name:3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one
ZINC: ZINC000058638448
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)(download the PDF file).
  • 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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