SEQ2FUN

BioLiP

PDB CCD ID: A1AB5
Number of entries in BioLiP: 8
Chemical formula: C17 H15 N3 O2
InChI: InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
InChIKey: LFBZZHVSGAHQPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1
ACDLabs 12.01Nc1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21
OpenEye OEToolkits 2.0.7CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N
Name:4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).