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BioLiP

PDB CCD ID: M0R
Number of entries in BioLiP: 1
Chemical formula: C21 H22 Cl N3 O5
InChI: InChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25)
InChIKey: OPYKRPJXSJBBEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c3cc1OCCOCCOCCOc4ccc(cc4Nc3ncn2)Cl
ACDLabs 12.01Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1
CACTVS 3.385COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCOCCOc1cc23
Name:19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
ChEMBL: CHEMBL5206110
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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