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BioLiP

PDB CCD ID: JRK
Number of entries in BioLiP: 3
Chemical formula: C26 H33 N4 O11 P
InChI: InChI=1S/C26H33N4O11P/c1-10-6-13-19-18(11(10)2)25(4,5)7-14-17(21(34)35)12(3)26(30(14)19)22(27-24(37)28-23(26)36)29(13)8-15(31)20(33)16(32)9-41-42(38,39)40/h6,14-16,20,31-33H,7-9H2,1-5H3,(H,34,35)(H,28,36,37)(H2,38,39,40)/t14-,15-,16+,20-,26-/m0/s1
InChIKey: YDFPPSZXINEINN-HHMFRQPQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@@]34[N@@]5[C@@H](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(CC4N3C5(C(=C4C(=O)O)C)C(=O)NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4C(=O)O)C)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C
Name:prFMN cofactor and butynoic acid adduct
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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