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BioLiP

PDB CCD ID: JZB
Number of entries in BioLiP: 1
Chemical formula: C24 H29 Cl N2 O6
InChI: InChI=1S/C24H29ClN2O6/c25-23-18-14-17(26-33-16-21(30)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-32-24(31)22(18)19(28)15-20(23)29/h2,4,6,10,15,28-29H,1,3,5,7-9,11-14,16H2/b4-2+,10-6+,26-17-
InChIKey: XNRNAVTUUGISQH-VCKBHWIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(c2c(c(c1O)Cl)CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O
ACDLabs 11.02O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3c2c(O)cc(O)c3Cl
OpenEye OEToolkits 1.7.0c1c(c2c(c(c1O)Cl)C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O
CACTVS 3.352Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1Cl)=NOCC(=O)N3CCCCC3
CACTVS 3.352Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1Cl)=N/OCC(=O)N3CCCCC3
Name:(5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]
ChEMBL: CHEMBL564932
ZINC: ZINC000101847308
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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