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BioLiP

PDB CCD ID: OX0
Number of entries in BioLiP: 14
Chemical formula: C25 H23 Cl N4 O
InChI: InChI=1S/C25H23ClN4O/c1-2-18-4-3-5-20(14-18)15-28-12-10-23-22(17-28)24(31)30(25-27-11-13-29(23)25)16-19-6-8-21(26)9-7-19/h1,3-9,14H,10-13,15-17H2
InChIKey: ZVMMRPKNIIGQEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#C)c3)CC=2C1=O
CACTVS 3.385Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#C)C3)N5CCN=C25)cc1
OpenEye OEToolkits 2.0.7C#Cc1cccc(c1)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl
Name:(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-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).
  • 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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