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BioLiP

PDB CCD ID: TW5
Number of entries in BioLiP: 2
Chemical formula: C33 H30 Cl F N6 O2
InChI: InChI=1S/C33H30ClFN6O2/c34-23-5-7-25(8-6-23)40-15-17-41(18-16-40)26-9-10-28(29(35)20-26)32(42)39-31(33(43)38-24-11-13-36-14-12-24)19-22-21-37-30-4-2-1-3-27(22)30/h1-14,20-21,31,37H,15-19H2,(H,39,42)(H,36,38,43)/t31-/m1/s1
InChIKey: JVZAEFLHUYIXPY-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
CACTVS 3.385Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3ccc(Cl)cc3)CC4)Cc6c5ccccc5nc6
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl
Name:(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide
ChEMBL: CHEMBL3355185
ZINC: ZINC000098209470
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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