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BioLiP

PDB CCD ID: TU1
Number of entries in BioLiP: 4
Chemical formula: C29 H21 F3 N4 O2
InChI: InChI=1S/C29H21F3N4O2/c30-19-6-8-24(31)23(15-19)17-5-7-22(25(32)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)14-18-16-34-26-4-2-1-3-21(18)26/h1-13,15-16,27,34H,14H2,(H,36,37)(H,33,35,38)/t27-/m1/s1
InChIKey: AHABCZVHHYTXPC-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(F)c(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cc(ccc5F)F
CACTVS 3.385Fc1ccc(F)c(c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cc(ccc5F)F
ACDLabs 12.01Fc1cc(c(F)cc1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
Name:4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
ChEMBL: CHEMBL3259945
ZINC: ZINC000098209467
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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