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BioLiP

PDB CCD ID: 25S
Number of entries in BioLiP: 1
Chemical formula: C33 H29 F3 N6 O2
InChI: InChI=1S/C33H29F3N6O2/c34-27-8-6-24(19-29(27)36)42-15-13-41(14-16-42)23-5-7-26(28(35)18-23)32(43)40-31(33(44)39-22-9-11-37-12-10-22)17-21-20-38-30-4-2-1-3-25(21)30/h1-12,18-20,31,38H,13-17H2,(H,40,43)(H,37,39,44)/t31-/m1/s1
InChIKey: UJJHTUJDTNONGY-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6)F)F
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6)F)F
CACTVS 3.385Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3
CACTVS 3.385Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3
ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2cc(F)c(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6
Name:(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide
ChEMBL: CHEMBL3337540
ZINC: ZINC000098208094
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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