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BioLiP

PDB CCD ID: P2N
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl O5
InChI: InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
InChIKey: YUZYDHRGGDTZLG-DUXPYHPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCOC2=O)O
CACTVS 3.341Oc1cc(O)c2C(=O)OCC/C=C/CCCCC(=O)Cc2c1Cl
ACDLabs 10.04O=C1OCCC=CCCCCC(=O)Cc2c1c(O)cc(O)c2Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCC\C=C\CCOC2=O)O
CACTVS 3.341Oc1cc(O)c2C(=O)OCCC=CCCCCC(=O)Cc2c1Cl
Name:(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE
ChEMBL: CHEMBL1235084
DrugBank: DB08346
ZINC: ZINC000038443836
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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