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BioLiP

PDB CCD ID: 5D7
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N5 O2 S
InChI: InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1
InChIKey: QJCBJWZIVFJHDU-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C=CCOC(=O)c1csc(n1)C(CCCNC(=N)N)N
ACDLabs 12.01O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)C(=O)OCC=C)N
CACTVS 3.385N[CH](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
CACTVS 3.385N[C@@H](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
Name:prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
ZINC: ZINC000263620941
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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