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BioLiP Library

PDB CCD ID: 986
Number of entries in BioLiP: 4
Chemical formula: C10 H12 N2 O
InChI: InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKey: BBPWQLMHOSRDMA-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC(=O)Nc2ccccc2N1
ACDLabs 12.01CC1Nc2c(NC(C1)=O)cccc2
CACTVS 3.385C[CH]1CC(=O)Nc2ccccc2N1
CACTVS 3.385
OpenEye OEToolkits 1.9.2		C[C@@H]1CC(=O)Nc2ccccc2N1
Name:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBL: CHEMBL3814920
ZINC: ZINC000000152521
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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