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BioLiP

PDB CCD ID: XLY
Number of entries in BioLiP: 1
Chemical formula: C10 H12 N2 O
InChI: InChI=1S/C10H12N2O/c1-7-6-11-9-5-3-2-4-8(9)10(13)12-7/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKey: XOMCUECONFZUOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CNc2ccccc2C(=O)N1
ACDLabs 12.01N2C(c1ccccc1NCC2C)=O
CACTVS 3.385C[CH]1CNc2ccccc2C(=O)N1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@H]1CNc2ccccc2C(=O)N1
Name:(3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-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)(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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