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BioLiP Library

PDB CCD ID: AZV
Number of entries in BioLiP: 2
Chemical formula: C26 H31 F3 N4 O4 S
InChI: InChI=1S/C26H31F3N4O4S/c1-14(2)23(26(36)37)32-18-5-3-15(4-6-18)13-31-24(35)25-33(7-8-38-25)22(34)11-17(30)9-16-10-20(28)21(29)12-19(16)27/h3-6,10,12,14,17,23,25,32H,7-9,11,13,30H2,1-2H3,(H,31,35)(H,36,37)/t17-,23-,25-/m1/s1
InChIKey: ZUNWVBNRQTWJFD-WQWSHVPRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1ccc(NC(C(=O)O)C(C)C)cc1)C3SCCN3C(=O)CC(N)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)O)Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)CC(Cc3cc(c(cc3F)F)F)N
OpenEye OEToolkits 1.7.0CC(C)[C@H](C(=O)O)Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N
CACTVS 3.370CC(C)[CH](Nc1ccc(CNC(=O)[CH]2SCCN2C(=O)C[CH](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O
CACTVS 3.370CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O
Name:N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine
ChEMBL: CHEMBL1614845
ZINC: ZINC000064746502
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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