SEQ2FUN

BioLiP

PDB CCD ID: DAI
Number of entries in BioLiP: 0
Chemical formula: C24 H25 N O3
InChI: InChI=1S/C24H25NO3/c1-2-3-8-13-25-22(27)20-19-15-9-4-6-11-17(15)24(14-26,21(20)23(25)28)18-12-7-5-10-16(18)19/h4-7,9-12,19-21,26H,2-3,8,13-14H2,1H3/t19-,20-,21+,24+/m0/s1
InChIKey: ZXWOIFZYPFUNNQ-VMIIQTFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2C1=O)c5ccccc35
OpenEye OEToolkits 1.5.0CCCCCN1C(=O)[C@H]2C3c4ccccc4C([C@H]2C1=O)(c5c3cccc5)CO
OpenEye OEToolkits 1.5.0CCCCCN1C(=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO
ACDLabs 10.04O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)CO)CCCCC
CACTVS 3.341CCCCCN1C(=O)[CH]2C3c4ccccc4C(CO)([CH]2C1=O)c5ccccc35
Name:(3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE;
(11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
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).