SEQ2FUN

BioLiP

PDB CCD ID: A1L8K
Number of entries in BioLiP: 1
Chemical formula: C35 H38 Cl F N4 O5
InChI: InChI=1S/C35H38ClFN4O5/c1-20-15-40(21(2)14-38(20)3)23-9-10-27(30(36)11-23)34(42)39-16-22-5-4-6-26(33(22)46-19-39)28-13-32(29(35(43)44)12-31(28)37)41-24-7-8-25(41)18-45-17-24/h4-6,9-13,20-21,24-25H,7-8,14-19H2,1-3H3,(H,43,44)/t20-,21-,24-,25+/m1/s1
InChIKey: DDERPJUWCXEREZ-YENTXNKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CN([C@@H](CN1c2ccc(c(c2)Cl)C(=O)N3Cc4cccc(c4OC3)c5cc(c(cc5F)C(=O)O)N6[C@@H]7CC[C@H]6COC7)C)C
OpenEye OEToolkits 2.0.7CC1CN(C(CN1c2ccc(c(c2)Cl)C(=O)N3Cc4cccc(c4OC3)c5cc(c(cc5F)C(=O)O)N6C7CCC6COC7)C)C
CACTVS 3.385C[CH]1CN([CH](C)CN1C)c2ccc(c(Cl)c2)C(=O)N3COc4c(C3)cccc4c5cc(N6[CH]7CC[CH]6COC7)c(cc5F)C(O)=O
CACTVS 3.385C[C@@H]1CN([C@H](C)CN1C)c2ccc(c(Cl)c2)C(=O)N3COc4c(C3)cccc4c5cc(N6[C@H]7CC[C@@H]6COC7)c(cc5F)C(O)=O
Name:4-[3-[2-chloro-4-[(2R,5R)-2,4,5-trimethylpiperazin-1-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).