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BioLiP

PDB CCD ID: 5DA
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N9 O3 S2
InChI: InChI=1S/C24H27N9O3S2/c1-11-8-29-21(34-11)17-12(2)35-19(32-17)16-10-38-23(31-16)18-13(3)36-20(33-18)15-9-37-22(30-15)14(27-4)6-5-7-28-24(25)26/h8-10,14,27H,5-7H2,1-4H3,(H4,25,26,28)/t14-/m0/s1
InChIKey: DLNDIMFVXZQSPM-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)c4nc(c(o4)C)c5ncc(o5)C)NC
ACDLabs 12.01N=C(/N)NCCCC(c1scc(n1)c2nc(c(o2)C)c3scc(n3)c4nc(c(o4)C)c5oc(cn5)C)NC
CACTVS 3.385CN[C@@H](CCCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c(n4)c5oc(C)cn5
CACTVS 3.385CN[CH](CCCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c(n4)c5oc(C)cn5
OpenEye OEToolkits 1.9.2Cc1cnc(o1)c2c(oc(n2)c3csc(n3)c4c(oc(n4)c5csc(n5)C(CCCNC(=N)N)NC)C)C
Name:1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
ZINC: ZINC000263620359
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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