SEQ2FUN

BioLiP

PDB CCD ID: X8N
Number of entries in BioLiP: 2
Chemical formula: C19 H18 Cl N5 O4
InChI: InChI=1S/C19H18ClN5O4/c1-11(18(27)28)29-16(17(26)21-19-22-24-25-23-19)9-12-5-7-13(8-6-12)14-3-2-4-15(20)10-14/h2-8,10-11,16H,9H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)/t11-,16-/m0/s1
InChIKey: YSQNVTHQOQFUOS-ZBEGNZNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)O)OC(Cc1ccc(cc1)c2cccc(c2)Cl)C(=O)Nc3[nH]nnn3
ACDLabs 12.01O=C(Nc1nnn[NH]1)C(Cc1ccc(cc1)c1cccc(Cl)c1)OC(C)C(=O)O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)O)O[C@@H](Cc1ccc(cc1)c2cccc(c2)Cl)C(=O)Nc3[nH]nnn3
CACTVS 3.385C[C@H](O[C@@H](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O
CACTVS 3.385C[CH](O[CH](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O
Name:(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).