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BioLiP

PDB CCD ID: Z72
Number of entries in BioLiP: 8
Chemical formula: C20 H18 Cl2 N2 O4
InChI: InChI=1S/C20H18Cl2N2O4/c1-26-16-7-6-12-15(24-18-13(21)9-23-10-14(18)22)8-17(25)28-19(12)20(16)27-11-4-2-3-5-11/h6-11H,2-5H2,1H3,(H,23,24)
InChIKey: YUTTWVBLGONANE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2C(=CC(=O)Oc2c1OC3CCCC3)Nc4c(Cl)cncc4Cl
OpenEye OEToolkits 1.7.0COc1ccc2c(c1OC3CCCC3)OC(=O)C=C2Nc4c(cncc4Cl)Cl
ACDLabs 12.01Clc1cncc(Cl)c1NC=2c4c(OC(=O)C=2)c(OC3CCCC3)c(OC)cc4
Name:8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]-7-methoxy-2H-chromen-2-one
ChEMBL: CHEMBL1096812
ZINC: ZINC000100103896
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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