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BioLiP

PDB CCD ID: YNL
Number of entries in BioLiP: 2
Chemical formula: C17 H15 Cl F N3 O
InChI: InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2
InChIKey: MVAUDJDXZPBWOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F
CACTVS 3.385NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
Name:(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
ChEMBL: CHEMBL1201372
ZINC: ZINC000005846956
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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