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BioLiP Library

PDB CCD ID: A1AC0
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N O8
InChI: InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16-,17-,18-/m1/s1
InChIKey: QCTHLCFVVACBSA-JVNHZCFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C
ACDLabs 12.01CC(=O)NC1C(O)C(O)C(CO)OC1Oc1cc2OC(=O)C=C(C)c2cc1
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc3C(=CC(=O)Oc3c2)C
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C
Name:4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside
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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