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BioLiP

PDB CCD ID: 9ZX
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N O4
InChI: InChI=1S/C24H27NO4/c1-17(19-6-4-3-5-7-19)16-28-20-8-9-21-18(2)22(24(26)29-23(21)14-20)15-25-10-12-27-13-11-25/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m1/s1
InChIKey: NTZXVFVJHQUFMZ-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OCC(C)c3ccccc3)CN4CCOCC4
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OC[C@@H](C)c3ccccc3)CN4CCOCC4
CACTVS 3.385C[C@H](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
Name:4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
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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