SEQ2FUN

BioLiP

PDB CCD ID: F78
Number of entries in BioLiP: 2
Chemical formula: C33 H36 N2 O6 S
InChI: InChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1
InChIKey: SBQRBWXDIRCEEU-AJQTZOPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc(cc1)S(=O)(=O)[N@@](CCCc2ccccc2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O
ACDLabs 12.01O=S(=O)(N(CCCc1ccccc1)CC(O)C(NC(=O)c2cccc(O)c2)Cc3ccccc3)c4ccc(OC)cc4
OpenEye OEToolkits 1.7.2COc1ccc(cc1)S(=O)(=O)N(CCCc2ccccc2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4
Name:3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide
ZINC: ZINC000096174943
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).