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BioLiP

PDB CCD ID: 13N
Number of entries in BioLiP: 1
Chemical formula: C25 H27 Cl N2 O5
InChI: InChI=1S/C25H27ClN2O5/c26-23-18-13-19(29)17(24(32)28-15-16-9-5-4-6-10-16)11-7-2-1-3-8-12-27-25(33)22(18)20(30)14-21(23)31/h1,3-6,9-10,14,17,30-31H,2,7-8,11-13,15H2,(H,27,33)(H,28,32)/b3-1+/t17-/m1/s1
InChIKey: POTAVWZRFSZHOW-XKKXFUJGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)CNC(=O)[C@@H]2CCC\C=C\CCNC(=O)c3c(cc(c(c3CC2=O)Cl)O)O
CACTVS 3.352Oc1cc(O)c2C(=O)NCCC=CCCC[CH](C(=O)Cc2c1Cl)C(=O)NCc3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)CNC(=O)C2CCCC=CCCNC(=O)c3c(cc(c(c3CC2=O)Cl)O)O
CACTVS 3.352Oc1cc(O)c2C(=O)NCC/C=C/CCC[C@H](C(=O)Cc2c1Cl)C(=O)NCc3ccccc3
Name:(5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE
ZINC: ZINC000103521359
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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