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BioLiP

PDB CCD ID: CX6
Number of entries in BioLiP: 6
Chemical formula: C13 H13 N O4
InChI: InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
InChIKey: RQEPVMAYUINZRE-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c(cc3c1OCCO3)OC4CCCN4C2=O
ACDLabs 10.04O=C1c3c(OC2N1CCC2)cc4OCCOc4c3
OpenEye OEToolkits 1.5.0c1c2c(cc3c1OCCO3)O[C@@H]4CCCN4C2=O
CACTVS 3.341O=C1N2CCC[CH]2Oc3cc4OCCOc4cc13
CACTVS 3.341O=C1N2CCC[C@H]2Oc3cc4OCCOc4cc13
Name:2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
DrugBank: DB07598
ZINC: ZINC000003959449
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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