SEQ2FUN

BioLiP

PDB CCD ID: FIZ
Number of entries in BioLiP: 2
Chemical formula: C22 H25 Cl2 N5 O2
InChI: InChI=1S/C22H25Cl2N5O2/c1-13-19(25)22(12-31-13)7-10-28(11-8-22)21-26-29-9-6-15(18(29)20(30)27(21)2)14-4-3-5-16(23)17(14)24/h3-6,9,13,19H,7-8,10-12,25H2,1-2H3/t13-,19-/m0/s1
InChIKey: CRDRKYXRTQUBHK-DJJJIMSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H](C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[C@H]1N
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[CH]1N
Name:2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-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).