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BioLiP

PDB CCD ID: P7U
Number of entries in BioLiP: 2
Chemical formula: C35 H37 Cl F N7 O5
InChI: InChI=1S/C35H37ClFN7O5/c1-21(45)35(47,48)32(46)44-17-16-42(19-23(44)10-13-38)31-25-18-39-29(24-8-2-6-22-7-3-9-26(36)27(22)24)28(37)30(25)40-33(41-31)49-20-34-11-4-14-43(34)15-5-12-34/h2-3,6-9,18,21,23,45,47-48H,4-5,10-12,14-17,19-20H2,1H3/t21-,23-/m0/s1
InChIKey: ODVFPOIDMRCQHU-GMAHTHKFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(O)C(O)(O)C(=O)N1CCN(CC1CC#N)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(Cl)c21)OCC12CCCN2CCC1
CACTVS 3.385C[CH](O)C(O)(O)C(=O)N1CCN(C[CH]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7C[C@@H](C(C(=O)N1CCN(C[C@@H]1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O
CACTVS 3.385C[C@H](O)C(O)(O)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7CC(C(C(=O)N1CCN(CC1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O
Name:{(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile
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).
  • 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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