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BioLiP

PDB CCD ID: H46
Number of entries in BioLiP: 1
Chemical formula: C34 H36 F N5 O2
InChI: InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)/t32-/m0/s1
InChIKey: OVUNRYUVDVWTTE-YTTGMZPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)[C@H](c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)C(c1ccccc1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccccc4c5cccnc5
CACTVS 3.385CCN(CC)C(=O)[CH](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
CACTVS 3.385CCN(CC)C(=O)[C@@H](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
Name:~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
ChEMBL: CHEMBL1823578
ZINC: ZINC000043207267
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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