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BioLiP

PDB CCD ID: 9UG
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N2 O2
InChI: InChI=1S/C12H16N2O2/c1-8-4-5-10-11(6-8)16-9(2)7-14(10)12(15)13-3/h4-6,9H,7H2,1-3H3,(H,13,15)/t9-/m1/s1
InChIKey: FWSAWLIRIYMUOD-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(cc2c1N(CC(C)O2)C(NC)=O)C
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)OC(CN2C(=O)NC)C
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)O[C@@H](CN2C(=O)NC)C
CACTVS 3.385CNC(=O)N1C[CH](C)Oc2cc(C)ccc12
CACTVS 3.385CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc12
Name:(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
ChEMBL: CHEMBL4089325
ZINC: ZINC000075403643
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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