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BioLiP

PDB CCD ID: F9Z
Number of entries in BioLiP: 3
Chemical formula: C21 H20 Cl N O5
InChI: InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17-/m0/s1
InChIKey: BIIVYFLTOXDAOV-SJCJKPOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CC[C@@H]([C@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O
CACTVS 3.385CN1CC[C@@H]([C@@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O
CACTVS 3.385CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
Name:2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one
ChEMBL: CHEMBL1709089
ZINC: ZINC000018825328
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).
  • 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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