SEQ2FUN

BioLiP

PDB CCD ID: MC8
Number of entries in BioLiP: 0
Chemical formula: C23 H28 N10 O13 S2
InChI: InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)45-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21-31-48(43,46-44-21)33-22(42)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38,43H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,26,31)(H,27,39)(H,40,41)/b30-16-/t10-,11+/m0/s1
InChIKey: JVOPYPNERYUSGO-DXKYJFGHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN=C2NS(OO2)(N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)CC(CO)O)O)C=O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](C/N=C\2/N[S@@](OO2)(N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)C[C@H](CO)O)O)C=O
CACTVS 3.370CC(C)(ON=C(C(=O)N[CH](CN=C1N[S](O)(OO1)N2N=C(N(C[CH](O)CO)C2=O)c3cc(O)c(O)cn3)C=O)c4csc(N)n4)C(O)=O
ACDLabs 12.01O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C=O)C/N=C4\OOS(O)(N3N=C(c2ncc(O)c(O)c2)N(C3=O)CC(O)CO)N4)(C)C
CACTVS 3.370CC(C)(O\N=C(/C(=O)N[C@@H](CN=C1N[S@@](O)(OO1)N2N=C(N(C[C@@H](O)CO)C2=O)c3cc(O)c(O)cn3)C=O)c4csc(N)n4)C(O)=O
Name:2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid;
MC-1
ZINC: ZINC000263620626
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).