SEQ2FUN

BioLiP

PDB CCD ID: A1A26
Number of entries in BioLiP: 2
Chemical formula: C37 H37 F2 N9 O3 S
InChI: InChI=1S/C37H37F2N9O3S/c38-24-6-8-29(30(39)16-24)37(50,21-46-23-41-22-43-46)20-45-12-10-25(11-13-45)42-19-28-18-32-35(52-28)44-34(40)36(49)48(32)27-7-9-33-31(17-27)47(14-15-51-33)26-4-2-1-3-5-26/h1-9,16-18,22-23,25,42,50H,10-15,19-21H2,(H2,40,44)/t37-/m0/s1
InChIKey: PRCZCNBGHGABSD-QNGWXLTQSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CN1CCC(CC1)NCc1cc2N(C(=O)C(N)=Nc2s1)c1ccc2OCCN(c3ccccc3)c2c1
CACTVS 3.385NC1=Nc2sc(CNC3CCN(CC3)C[C](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OCCN(c8ccccc8)c7c6
CACTVS 3.385NC1=Nc2sc(CNC3CCN(CC3)C[C@](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OCCN(c8ccccc8)c7c6
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)CNC6CCN(CC6)C[C@](Cn7cncn7)(c8ccc(cc8F)F)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)CNC6CCN(CC6)CC(Cn7cncn7)(c8ccc(cc8F)F)O
Name:(1P)-3-amino-6-[({1-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}amino)methyl]-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2(1H)-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).