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BioLiP

PDB CCD ID: U11
Number of entries in BioLiP: 1
Chemical formula: C16 H20 F3 N3 O5
InChI: InChI=1S/C16H20F3N3O5/c1-8(14(25)21-7-11(23)27-2)22-15(26)13(24)12(20)9-3-5-10(6-4-9)16(17,18)19/h3-6,8,12-13,24H,7,20H2,1-2H3,(H,21,25)(H,22,26)/t8-,12+,13-/m0/s1
InChIKey: KTNRONBAQGRLNO-CKLFPEKLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1ccc(cc1)C(N)C(O)C(=O)NC(C(=O)NCC(=O)OC)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NCC(=O)OC)NC(=O)[C@H]([C@@H](c1ccc(cc1)C(F)(F)F)N)O
CACTVS 3.341COC(=O)CNC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(cc1)C(F)(F)F
CACTVS 3.341COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C(=O)NCC(=O)OC)NC(=O)C(C(c1ccc(cc1)C(F)(F)F)N)O
Name:METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANOYL}ALANYLGLYCINATE;
{2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER
ZINC: ZINC000014965709
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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