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BioLiP

PDB CCD ID: JCD
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N2 O10
InChI: InChI=1S/C21H22N2O10/c1-10(25)22-17-19(27)18(26)16(9-24)33-21(17)32-15-5-3-2-4-14(15)11-6-12(20(28)29)8-13(7-11)23(30)31/h2-8,16-19,21,24,26-27H,9H2,1H3,(H,22,25)(H,28,29)/t16-,17-,18+,19-,21-/m1/s1
InChIKey: MUERTXQUUVQXJH-GQUPQBGVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O
ACDLabs 12.01[N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-]
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)CO)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O
Name:2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
ChEMBL: CHEMBL4461841
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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