SEQ2FUN

BioLiP

PDB CCD ID: A1CSD
Number of entries in BioLiP: 2
Chemical formula: C29 H26 F2 N4 O
InChI: InChI=1S/C29H26F2N4O/c1-4-17-21(30)8-5-14-9-16(36)10-18(22(14)17)27-25(31)29-24(26(33-27)13(2)3)28(34-35(29)15-6-7-15)23-19-11-32-12-20(19)23/h1,5,8-10,13,15,19-20,23,32,36H,6-7,11-12H2,2-3H3/t19-,20+,23+
InChIKey: ZGMAEZGKDREUBS-NPHXMPSESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)c1c2c(c(c(n1)c3cc(cc4c3c(c(cc4)F)C#C)O)F)n(nc2C5C6C5CNC6)C7CC7
OpenEye OEToolkits 3.1.0.0CC(C)c1c2c(c(c(n1)c3cc(cc4c3c(c(cc4)F)C#C)O)F)n(nc2C5[C@H]6[C@@H]5CNC6)C7CC7
CACTVS 3.385CC(C)c1nc(c(F)c2n(nc(C3[C@@H]4CNC[C@H]34)c12)C5CC5)c6cc(O)cc7ccc(F)c(C#C)c67
CACTVS 3.385CC(C)c1nc(c(F)c2n(nc(C3[CH]4CNC[CH]34)c12)C5CC5)c6cc(O)cc7ccc(F)c(C#C)c67
ACDLabs 14.52C#Cc1c2c(ccc1F)cc(O)cc2c1nc(c2c(c1F)n(nc2C1C2CNCC21)C1CC1)C(C)C
Name:(4P)-4-{3-[(1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol
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).