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BioLiP

PDB CCD ID: 4L9
Number of entries in BioLiP: 2
Chemical formula: C24 H25 F2 N3 O3
InChI: InChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1
InChIKey: XGCLGFYBNGRVHO-ONGXBYRLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2CC=C[CH](N(C)C2=O)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F
CACTVS 3.385C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2CC=C[C@@H](N(C)C2=O)c3ccccc3
ACDLabs 12.01CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O
Name:N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
ChEMBL: CHEMBL3601184
ZINC: ZINC000135862963
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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