SEQ2FUN

BioLiP

PDB CCD ID: W5N
Number of entries in BioLiP: 2
Chemical formula: C23 H40 N2 O5
InChI: InChI=1S/C23H40N2O5/c1-14(2)6-11-18-23(4,30-18)20-19(28-5)17(12-13-22(20,3)27)29-21(26)25-16-9-7-15(24)8-10-16/h6,15-20,27H,7-13,24H2,1-5H3,(H,25,26)/t15-,16-,17-,18+,19-,20+,22-,23+/m1/s1
InChIKey: HIVGAXHLTXHXTO-PGPLIXAESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@H]2CC=C(C)C)OC(=O)N[C@H]3CC[C@H](N)CC3
CACTVS 3.385CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)N[CH]3CC[CH](N)CC3
OpenEye OEToolkits 2.0.7CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)NC3CCC(CC3)N)OC)C
OpenEye OEToolkits 2.0.7CC(=CC[C@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC3CCC(CC3)N)OC)C
Name:[(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate;
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(trans-4-aminocyclohexyl)carbamate
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).