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BioLiP

PDB CCD ID: W3T
Number of entries in BioLiP: 1
Chemical formula: C39 H38 F3 N7 O6
InChI: InChI=1S/C39H38F3N7O6/c1-2-27-30(41)7-4-21-10-26(51)12-28(33(21)27)35-34(42)36-29(14-44-35)37(46-38(45-36)55-20-39-8-3-9-48(39)15-22(40)13-39)47-16-24-5-6-25(17-47)49(24)31(52)19-54-32(53)11-23(43)18-50/h1,4,7,10,12,14,18,22-25,51H,3,5-6,8-9,11,13,15-17,19-20,43H2/t22-,23+,24-,25+,39+/m1/s1
InChIKey: WZUZGNWETISCCZ-FDCRDKROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8C(=O)COC(=O)CC(C=O)N)F)F
OpenEye OEToolkits 2.0.7C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8C(=O)COC(=O)C[C@@H](C=O)N)F)F
CACTVS 3.385N[C@@H](CC(=O)OCC(=O)N1[C@H]2CC[C@@H]1CN(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78)C=O
CACTVS 3.385N[CH](CC(=O)OCC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78)C=O
Name:[2-[(1~{S},5~{R})-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-oxidanylidene-ethyl] (3~{S})-3-azanyl-4-oxidanylidene-butanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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