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BioLiP Library

PDB CCD ID: C0F
Number of entries in BioLiP: 0
Chemical formula: C12 H14 N4 O3 S
InChI: InChI=1S/C12H14N4O3S/c13-7(10(14)17)3-6-1-2-15-8(4-6)11-16-9(5-20-11)12(18)19/h1-2,4,7,9H,3,5,13H2,(H2,14,17)(H,18,19)/t7-,9-/m0/s1
InChIKey: TXUPVLPPBPUFTK-CBAPKCEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(cc1CC(C(=O)N)N)C2=NC(CS2)C(=O)O
CACTVS 3.385N[C@@H](Cc1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O
CACTVS 3.385N[CH](Cc1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)=O
OpenEye OEToolkits 2.0.7c1cnc(cc1C[C@@H](C(=O)N)N)C2=N[C@@H](CS2)C(=O)O
Name:(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
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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