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BioLiP

PDB CCD ID: 13I
Number of entries in BioLiP: 1
Chemical formula: C20 H26 Cl N O6
InChI: InChI=1S/C20H26ClNO6/c1-2-28-20(27)12-8-6-4-3-5-7-9-22-19(26)17-13(10-14(12)23)18(21)16(25)11-15(17)24/h3,5,11-12,20,24-25,27H,2,4,6-10H2,1H3,(H,22,26)/b5-3+/t12-,20+/m0/s1
InChIKey: YLRTXPICDJPGMD-CVRKFZKPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCOC(C1CCCC=CCCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O
OpenEye OEToolkits 1.6.1CCO[C@H]([C@H]1CCC\C=C\CCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O
CACTVS 3.352CCO[CH](O)[CH]1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
CACTVS 3.352CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
Name:(E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE
ZINC: ZINC000095921250
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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