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BioLiP

PDB CCD ID: 30J
Number of entries in BioLiP: 4
Chemical formula: C26 H23 Cl N6
InChI: InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1
InChIKey: XUZUIICAPXZZDU-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35
CACTVS 3.385C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35
OpenEye OEToolkits 1.7.6C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl
ACDLabs 12.01Clc1cc4c(cc1)c(nnc4N3CC(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5
OpenEye OEToolkits 1.7.6CC1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl
Name:6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
ChEMBL: CHEMBL3290331
ZINC: ZINC000098208367
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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