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BioLiP

PDB CCD ID: 469
Number of entries in BioLiP: 2
Chemical formula: C27 H30 Cl F N4 O3
InChI: InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@]([C@H](CN1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F
ACDLabs 10.04O=C(N(C)C)C(=O)c2c1cc(c(Cl)cc1n(c2)C)C(=O)N4CC(N(Cc3ccc(F)cc3)CC4C)C
OpenEye OEToolkits 1.5.0CC1CN(C(CN1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F
CACTVS 3.341C[CH]1CN([CH](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C
CACTVS 3.341C[C@H]1CN([C@H](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C
Name:2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
ChEMBL: CHEMBL514201
DrugBank: DB05412
ZINC: ZINC000034001955
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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