SEQ2FUN

BioLiP

PDB CCD ID: A1EWE
Number of entries in BioLiP: 2
Chemical formula: C34 H37 N O7 S
InChI: InChI=1S/C34H37NO7S/c1-31(2,3)16-6-9-22-19(12-16)24-27(43-22)29(39)32(4,28-21-13-17-14-34(24,28)15-33(17,5)42-21)11-10-23(37)35-25-20(36)8-7-18(26(25)38)30(40)41/h6-9,12,17,21,28,36,38H,10-11,13-15H2,1-5H3,(H,35,37)(H,40,41)/t17-,21+,28+,32+,33+,34+/m1/s1
InChIKey: LQHDITOCVYIARI-QXAKLDAESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc2sc3C(=O)[C](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[CH]5[CH]6C[CH]7C[C]5(C[C]7(C)O6)c3c2c1
CACTVS 3.385CC(C)(C)c1ccc2sc3C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[C@@H]5[C@@H]6C[C@@H]7C[C@]5(C[C@]7(C)O6)c3c2c1
OpenEye OEToolkits 2.0.7CC12CC34CC1CC(C3C(C(=O)c5c4c6cc(ccc6s5)C(C)(C)C)(C)CCC(=O)Nc7c(ccc(c7O)C(=O)O)O)O2
OpenEye OEToolkits 2.0.7C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)c5c4c6cc(ccc6s5)C(C)(C)C)(C)CCC(=O)Nc7c(ccc(c7O)C(=O)O)O)O2
Name:3-(3-((2S,3S,5S,5aR,6S,12cR)-11-(tert-butyl)-2,6-dimethyl-7-oxo-1,2,3,4,5,5a,6,7-octahydro-2,5-epoxy-3,12c-methanobenzo[b]cyclohepta[5,6]benzo[1,2-d]thiophen-6-yl)propanamido)-2,4-dihydroxybenzoic 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).