SEQ2FUN

BioLiP

PDB CCD ID: A1I9F
Number of entries in BioLiP: 1
Chemical formula: C44 H47 F3 N6 O6
InChI: InChI=1S/C44H47F3N6O6/c1-3-31-34(46)8-5-26-15-30(54)16-32(36(26)31)38-37(47)39-33(20-48-38)40(50-42(49-39)59-24-44-11-4-12-52(44)21-27(45)18-44)51-22-28-6-7-29(23-51)53(28)35(55)19-43(2,41(56)57)17-25-9-13-58-14-10-25/h1,5,8,15-16,20,25,27-29,54H,4,6-7,9-14,17-19,21-24H2,2H3,(H,56,57)/t27-,28-,29+,43+,44+/m1/s1
InChIKey: AVHFAHOTCCADCO-DSTFDACYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@](CC1CCOCC1)(CC(=O)N2[C@@H]3CC[C@H]2CN(C3)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89)C(O)=O
OpenEye OEToolkits 2.0.7CC(CC1CCOCC1)(CC(=O)N2C3CCC2CN(C3)c4c5cnc(c(c5nc(n4)OCC67CCCN6CC(C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O)C(=O)O
OpenEye OEToolkits 2.0.7C[C@](CC1CCOCC1)(CC(=O)N2[C@@H]3CC[C@H]2CN(C3)c4c5cnc(c(c5nc(n4)OC[C@@]67CCCN6C[C@@H](C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O)C(=O)O
CACTVS 3.385C[C](CC1CCOCC1)(CC(=O)N2[CH]3CC[CH]2CN(C3)c4nc(OC[C]56CCCN5C[CH](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89)C(O)=O
Name:(2~{S})-4-[(1~{R},5~{S})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-2-(oxan-4-ylmethyl)-4-oxidanylidene-butanoic acid
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).