SEQ2FUN

BioLiP

PDB CCD ID: A1L99
Number of entries in BioLiP: 1
Chemical formula: C35 H34 Cl2 F N3 O6
InChI: InChI=1S/C35H34Cl2FN3O6/c1-45-23-11-35(12-23)16-40(17-35)22-7-27(36)31(28(37)8-22)33(42)39-13-19-3-2-4-24(32(19)47-18-39)25-10-30(26(34(43)44)9-29(25)38)41-20-5-6-21(41)15-46-14-20/h2-4,7-10,20-21,23H,5-6,11-18H2,1H3,(H,43,44)/t20-,21+
InChIKey: SUMJVNYSGGDBGI-OYRHEFFESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC1CC2(C1)CN(C2)c3cc(Cl)c(c(Cl)c3)C(=O)N4COc5c(C4)cccc5c6cc(N7[C@H]8CC[C@@H]7COC8)c(cc6F)C(O)=O
OpenEye OEToolkits 2.0.7COC1CC2(C1)CN(C2)c3cc(c(c(c3)Cl)C(=O)N4Cc5cccc(c5OC4)c6cc(c(cc6F)C(=O)O)N7C8CCC7COC8)Cl
CACTVS 3.385COC1CC2(C1)CN(C2)c3cc(Cl)c(c(Cl)c3)C(=O)N4COc5c(C4)cccc5c6cc(N7[CH]8CC[CH]7COC8)c(cc6F)C(O)=O
OpenEye OEToolkits 2.0.7COC1CC2(C1)CN(C2)c3cc(c(c(c3)Cl)C(=O)N4Cc5cccc(c5OC4)c6cc(c(cc6F)C(=O)O)N7[C@@H]8CC[C@H]7COC8)Cl
Name:4-[3-[2,6-dichloro-4-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic 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).