SEQ2FUN

BioLiP

PDB CCD ID: A1BIR
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl N O
InChI: InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1
InChIKey: VSWBSWWIRNCQIJ-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN1C[C@H]2c3ccccc3Oc4ccc(cc4[C@H]2C1)Cl
ACDLabs 14.52Clc1cc2C3CN(C)CC3c3ccccc3Oc2cc1
OpenEye OEToolkits 3.1.0.0CN1CC2c3ccccc3Oc4ccc(cc4C2C1)Cl
CACTVS 3.385CN1C[CH]2[CH](C1)c3cc(Cl)ccc3Oc4ccccc24
CACTVS 3.385CN1C[C@@H]2[C@H](C1)c3cc(Cl)ccc3Oc4ccccc24
Name:(3aS,12bR)-asenapine;
(3aS,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole
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).