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BioLiP

PDB CCD ID: PFV
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N8 O12 S2
InChI: InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1
InChIKey: DRGQACYRFXBYPT-SATPWBBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CNC(=O)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=O)O
CACTVS 3.385CC(C)(O/N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)/c2csc(N)n2)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=O)O
CACTVS 3.385CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)c2csc(N)n2)C(O)=O
ACDLabs 12.01O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c2nc(sc2)N
Name:(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid
ZINC: ZINC000098209297
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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