SEQ2FUN

BioLiP

PDB CCD ID: A1CRR
Number of entries in BioLiP: 1
Chemical formula: C30 H34 Cl F N6 O2
InChI: InChI=1S/C30H34ClFN6O2/c31-23-12-20(39)11-21(24(23)17-3-4-17)26-25(32)27-22(13-33-26)28(37-14-18-5-6-19(15-37)34-18)36-29(35-27)40-16-30-7-1-9-38(30)10-2-8-30/h11-13,17-19,34,39H,1-10,14-16H2/t18-,19+
InChIKey: YNLFMMMEJQUMCY-KDURUIRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c(cc(c(c1c2c(c3c(cn2)c(nc(n3)OCC45CCCN4CCC5)N6C[C@H]7CC[C@@H](C6)N7)F)C8CC8)Cl)O
OpenEye OEToolkits 3.1.0.0c1c(cc(c(c1c2c(c3c(cn2)c(nc(n3)OCC45CCCN4CCC5)N6CC7CCC(C6)N7)F)C8CC8)Cl)O
CACTVS 3.385Oc1cc(Cl)c(C2CC2)c(c1)c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[CH]8CC[CH](C7)N8
CACTVS 3.385Oc1cc(Cl)c(C2CC2)c(c1)c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8
ACDLabs 14.52Oc1cc(c(C2CC2)c(Cl)c1)c1ncc2c(nc(nc2N2CC3CCC(N3)C2)OCC23CCCN3CCC2)c1F
Name:(5P)-3-chloro-4-cyclopropyl-5-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)phenol
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).