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BioLiP

PDB CCD ID: 13C
Number of entries in BioLiP: 4
Chemical formula: C17 H20 Cl N O4
InChI: InChI=1S/C17H20ClNO4/c18-16-12-9-11(20)7-5-3-1-2-4-6-8-19-17(23)15(12)13(21)10-14(16)22/h2,4,10,21-22H,1,3,5-9H2,(H,19,23)/b4-2+
InChIKey: VRMUAANRIKUQHN-DUXPYHPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCNC2=O)O
CACTVS 3.352Oc1cc(O)c2C(=O)NCCC=CCCCCC(=O)Cc2c1Cl
CACTVS 3.352Oc1cc(O)c2C(=O)NCC/C=C/CCCCC(=O)Cc2c1Cl
Name:(5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE
ZINC: ZINC000095920645
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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