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BioLiP

PDB CCD ID: WVH
Number of entries in BioLiP: 1
Chemical formula: C33 H29 F3 N6 O2
InChI: InChI=1S/C33H29F3N6O2/c34-22-5-8-31(28(36)18-22)42-15-13-41(14-16-42)24-6-7-26(27(35)19-24)32(43)40-30(33(44)39-23-9-11-37-12-10-23)17-21-20-38-29-4-2-1-3-25(21)29/h1-12,18-20,30,38H,13-17H2,(H,40,43)(H,37,39,44)/t30-/m1/s1
InChIKey: WRESLWUWFGDSMV-SSEXGKCCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F
CACTVS 3.385Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1
ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6
CACTVS 3.385Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1
Name:4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
ChEMBL: CHEMBL3337541
ZINC: ZINC000098209593
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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