SEQ2FUN

BioLiP

PDB CCD ID: 3XJ
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl N O9
InChI: InChI=1S/C20H20ClNO9/c21-12-7-11(22-18(27)9-1-3-10(4-2-9)19(28)29)5-6-13(12)30-20-17(26)16(25)15(24)14(8-23)31-20/h1-7,14-17,20,23-26H,8H2,(H,22,27)(H,28,29)/t14-,15-,16+,17+,20+/m1/s1
InChIKey: HIKPKPMJGGGESU-BAPGRXHISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[CH](O)[CH](O)[CH]1O
Name:4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid
ZINC: ZINC000230498890
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).