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BioLiP

PDB CCD ID: 5D8
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N7 O3 S2
InChI: InChI=1S/C18H23N7O3S2/c1-3-27-17(26)12-8-30-16(24-12)13-9(2)28-14(25-13)11-7-29-15(23-11)10(19)5-4-6-22-18(20)21/h7-8,10H,3-6,19H2,1-2H3,(H4,20,21,22)/t10-/m0/s1
InChIKey: LDXVRBOROSJVJC-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[CH](N)CCCNC(N)=N
ACDLabs 12.01c1c(nc(C(CCCN/C(N)=N)N)s1)c3oc(c(c2nc(cs2)C(=O)OCC)n3)C
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)C(=O)OCC)N
OpenEye OEToolkits 1.9.2CCOC(=O)c1csc(n1)c2c(oc(n2)c3csc(n3)C(CCCNC(=N)N)N)C
CACTVS 3.385CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@@H](N)CCCNC(N)=N
Name:ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
ZINC: ZINC000263620694
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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