SEQ2FUN

BioLiP

PDB CCD ID: PQI
Number of entries in BioLiP: 2
Chemical formula: C23 H25 Cl N4 O2
InChI: InChI=1S/C23H25ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKey: TUSIXDDNOBGGRH-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CCN2Cc3ccc(c(c3OC[C@@H]2C1)Cl)c4c(ccc5c4c[nH]n5)C
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CCN2Cc3ccc(c(c3OCC2C1)Cl)c4c(ccc5c4c[nH]n5)C
CACTVS 3.385CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[C@@H]2C1)c4c(C)ccc5n[nH]cc45
CACTVS 3.385CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[CH]2C1)c4c(C)ccc5n[nH]cc45
Name:1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-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).