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BioLiP

PDB CCD ID: 0DI
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl F2 N3 O2
InChI: InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1
InChIKey: NASCAWUSOSJBJH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(cc(c1)Cl)CC(C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N
OpenEye OEToolkits 1.7.2c1cc(cc(c1)Cl)C[C@H](C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N
CACTVS 3.370N[CH](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc3F
CACTVS 3.370N[C@H](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc3F
ACDLabs 12.01O=C(N2CCN(C(=O)c1cc(F)ccc1F)CC2)C(N)Cc3cccc(Cl)c3
Name:(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
ChEMBL: CHEMBL1812334
ZINC: ZINC000072105412
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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