SEQ2FUN

BioLiP

PDB CCD ID: PGZ
Number of entries in BioLiP: 2
Chemical formula: C22 H28 N O8 P S
InChI: InChI=1S/C22H28NO8PS/c1-14-8-10-16(11-9-14)21(26)23-18-19(25)17(12-24)30-22(33-2)20(18)31-32(27,28)29-13-15-6-4-3-5-7-15/h3-11,17-20,22,24-25H,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-,18+,19+,20-,22+/m1/s1
InChIKey: IDAWZVIHHBVHNS-QWPXSNKBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OP(=O)(O)OCc3ccccc3)SC)CO)O
CACTVS 3.385CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O[P](O)(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OP(=O)(O)OCc3ccccc3)SC)CO)O
CACTVS 3.385CS[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1O[P](O)(=O)OCc3ccccc3
ACDLabs 12.01O=P(OC2C(NC(=O)c1ccc(cc1)C)C(O)C(OC2SC)CO)(OCc3ccccc3)O
Name:METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY-3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALACTOPYRANOSIDE
ChEMBL: CHEMBL1162112
ZINC: ZINC000014976476
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).