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BioLiP

PDB CCD ID: 5D9
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N7 O3 S2
InChI: InChI=1S/C19H25N7O3S2/c1-4-28-18(27)13-9-31-17(25-13)14-10(2)29-15(26-14)12-8-30-16(24-12)11(22-3)6-5-7-23-19(20)21/h8-9,11,22H,4-7H2,1-3H3,(H4,20,21,23)/t11-/m0/s1
InChIKey: BCNLEAFCBBRVEB-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOC(=O)c1csc(n1)c2c(oc(n2)c3csc(n3)C(CCCNC(=N)N)NC)C
ACDLabs 12.01O=C(c1nc(sc1)c2nc(oc2C)c3csc(n3)C(CCCN/C(N)=N)NC)OCC
CACTVS 3.385CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[CH](CCCNC(N)=N)NC
CACTVS 3.385CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@H](CCCNC(N)=N)NC
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)C(=O)OCC)NC
Name:ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
ZINC: ZINC000263620261
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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