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BioLiP

PDB CCD ID: 26N
Number of entries in BioLiP: 2
Chemical formula: C34 H30 F4 N6 O2
InChI: InChI=1S/C34H30F4N6O2/c35-29-20-26(44-17-15-43(16-18-44)25-7-5-23(6-8-25)34(36,37)38)9-10-28(29)32(45)42-31(33(46)41-24-11-13-39-14-12-24)19-22-21-40-30-4-2-1-3-27(22)30/h1-14,20-21,31,40H,15-19H2,(H,42,45)(H,39,41,46)/t31-/m1/s1
InChIKey: CYPNHMRAJORLFS-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(cc6)C(F)(F)F
CACTVS 3.385Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
CACTVS 3.385Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3ccc(cc3)C(F)(F)F)CC4)Cc6c5ccccc5nc6
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
Name:Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide
ChEMBL: CHEMBL3355186
ZINC: ZINC000098208097
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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