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BioLiP Library

PDB CCD ID: XG0
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Cl N3 O
InChI: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1
InChIKey: MBUVEWMHONZEQD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl
CACTVS 3.385CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
ACDLabs 12.01Clc1ccc(cc1)CC1=NN(C(=O)c2ccccc21)C1CCCN(C)CC1
OpenEye OEToolkits 2.0.7CN1CCC[C@@H](CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl
CACTVS 3.385CN1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
Name:4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
ZINC: ZINC000000897240
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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