SEQ2FUN

BioLiP

PDB CCD ID: RTT
Number of entries in BioLiP: 1
Chemical formula: C37 H47 N3 O8
InChI: InChI=1S/C37H47N3O8/c1-45-30-17-15-24(21-31(30)46-2)14-16-29-26-11-8-12-27(22-26)47-23-32(41)39-37(18-19-37)36(44)38-33(25-9-4-3-5-10-25)34(42)40-20-7-6-13-28(40)35(43)48-29/h8,11-12,15,17,21-22,25,28-29,33H,3-7,9-10,13-14,16,18-20,23H2,1-2H3,(H,38,44)(H,39,41)/t28-,29+,33+/m0/s1
InChIKey: LGCJCGBJDQHKRA-FISMMAAMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(=O)NC4(CC4)C(=O)NC(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6
CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCC(=O)NC4(CC4)C(=O)N[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6
CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC
Name:(2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone;
(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone
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).