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BioLiP

PDB CCD ID: A1AFD
Number of entries in BioLiP: 2
Chemical formula: C23 H21 Br Cl N3 O
InChI: InChI=1S/C23H21BrClN3O/c24-20-14-19(15-26-16-20)23(29)28-12-10-27(11-13-28)22(17-4-2-1-3-5-17)18-6-8-21(25)9-7-18/h1-9,14-16,22H,10-13H2/t22-/m0/s1
InChIKey: HUHIPWIDNVSBFL-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br
ACDLabs 12.01Brc1cc(cnc1)C(=O)N1CCN(CC1)C(c1ccc(Cl)cc1)c1ccccc1
CACTVS 3.385Clc1ccc(cc1)[CH](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br
CACTVS 3.385Clc1ccc(cc1)[C@@H](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4
Name:(5-bromopyridin-3-yl){4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
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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