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BioLiP

PDB CCD ID: 71P
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N O5 S
InChI: InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1
InChIKey: CMEGANPVAXDBPL-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
CACTVS 3.385COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
Name:~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
ChEMBL: CHEMBL262394
ZINC: ZINC000001731696
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)(download the PDF file).
  • 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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