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BioLiP Library

PDB CCD ID: 6EE
Number of entries in BioLiP: 4
Chemical formula: C30 H30 Cl F6 N5 O4
InChI: InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1
InChIKey: OUUHZXOSBUCFJO-ZKBLBJRCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F
CACTVS 3.385N[CH]([CH](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[CH]4CN[CH](CO4)COC(=O)NCC(F)(F)F
OpenEye OEToolkits 2.0.4c1cc(ccc1C(c2cc(cc(c2)F)F)C(C(=O)Nc3cncc(c3CCC4CNC(CO4)COC(=O)NCC(F)(F)F)F)N)Cl
ACDLabs 12.01C1NC(COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F
OpenEye OEToolkits 2.0.4c1cc(ccc1[C@@H](c2cc(cc(c2)F)F)[C@@H](C(=O)Nc3cncc(c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F)F)N)Cl
Name:(betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide
ChEMBL: CHEMBL3828743
ZINC: ZINC000222624903
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)(download the PDF file).
  • 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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