SEQ2FUN

BioLiP

PDB CCD ID: A1EQX
Number of entries in BioLiP: 2
Chemical formula: C43 H53 N3 O8
InChI: InChI=1S/C43H53N3O8/c1-2-3-4-5-17-50-19-20-51-18-16-44-42(47)28-6-13-35(43(48)49)38(21-28)41-36-14-11-29(45-31-7-8-32(45)25-52-24-31)22-39(36)54-40-23-30(12-15-37(40)41)46-33-9-10-34(46)27-53-26-33/h6,11-14,21-23,31-34H,2-5,7-10,15-20,24-27H2,1H3,(H,44,47)(H,48,49)/t31-,32+,33-,34+
InChIKey: ZBLXNLHFZGTVKZ-WKKVWOBLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3CC=C(C=C3Oc4c2ccc(c4)N5C6CCC5COC6)N7C8CCC7COC8)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3CC=C(C=C3Oc4c2ccc(c4)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8)C(=O)O
CACTVS 3.385CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8
CACTVS 3.385CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[CH]6CC[CH]5COC6)N7[CH]8CC[CH]7COC8
Name:2-[3,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1H-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]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).