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BioLiP

PDB CCD ID: WI5
Number of entries in BioLiP: 2
Chemical formula: C27 H26 N2 O3
InChI: InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
InChIKey: HQVHOQAKMCMIIM-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6
ACDLabs 12.01c2ccc1cccc(c1c2)C(=O)c3c(C)n5C(COc4cccc3c45)CN6CCOCC6
OpenEye OEToolkits 2.0.7Cc1c(c2cccc3c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6
CACTVS 3.385Cc1n2[CH](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6
CACTVS 3.385Cc1n2[C@@H](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6
Name:{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
ChEMBL: CHEMBL188
DrugBank: DB13950
ZINC: ZINC000025783468
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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