SEQ2FUN

BioLiP

PDB CCD ID: F4I
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N4 O15 P
InChI: InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/t10-,14-,16-,17+,19-/m0/s1
InChIKey: RSZBQCOVWYZBFJ-LADHFWMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
OpenEye OEToolkits 2.0.7CC(C(=O)NC(CCC(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
CACTVS 3.385C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
CACTVS 3.385C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[CH](CCC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)C(C)OP(=O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2C=C2C=CC(=O)C=C21
Name:(2~{S})-2-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid;
Coeznyme F420-1
ZINC: ZINC000087520267
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).