SEQ2FUN

BioLiP

PDB CCD ID: B0O
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N O2
InChI: InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m0/s1
InChIKey: ZBTREMSWPKVXFU-GQECYKNHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(=O)C=1C4C(C(\C=C\C)OC=1C(=CN2)c3ccccc3)CCCC4C
OpenEye OEToolkits 2.0.6CC=CC1C2CCCC(C2C3=C(O1)C(=CNC3=O)c4ccccc4)C
OpenEye OEToolkits 2.0.6C/C=C/[C@@H]1[C@H]2CCC[C@@H]([C@H]2C3=C(O1)C(=CNC3=O)c4ccccc4)C
CACTVS 3.385CC=C[CH]1OC2=C([CH]3[CH](C)CCC[CH]13)C(=O)NC=C2c4ccccc4
CACTVS 3.385C/C=C/[C@H]1OC2=C([C@@H]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4
Name:(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
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).