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BioLiP

PDB CCD ID: 1QA
Number of entries in BioLiP: 1
Chemical formula: C19 H14 N4 O4 S
InChI: InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKey: KPGRSPXHOOAVBE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O
CACTVS 3.370OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
ACDLabs 12.01O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O
Name:(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
ChEMBL: CHEMBL3310395
ZINC: ZINC000095920821
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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