SEQ2FUN

BioLiP

PDB CCD ID: A1CAJ
Number of entries in BioLiP: 8
Chemical formula: C38 H50 N2 O8 S
InChI: InChI=1S/C38H50N2O8S/c1-27(2)25-40(49(43,44)30-18-16-29(45-3)17-19-30)26-33(41)32(23-28-11-6-5-7-12-28)39-37(42)48-36-15-10-20-38(36)21-22-47-35(24-38)31-13-8-9-14-34(31)46-4/h5-9,11-14,16-19,27,32-33,35-36,41H,10,15,20-26H2,1-4H3,(H,39,42)/t32-,33+,35-,36-,38-/m0/s1
InChIKey: SLAPWWFZEIEUPQ-JCMMMJEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCC[C@@]23CCO[C@@H](C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC
OpenEye OEToolkits 3.1.0.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCCC23CCOC(C3)c4ccccc4OC)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCC[C@@]34CCO[C@@H](C4)c5ccccc5OC
ACDLabs 14.52COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCCC21CCOC(C2)c1ccccc1OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCC[C]34CCO[CH](C4)c5ccccc5OC
Name:(1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}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).