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BioLiP

PDB CCD ID: JQH
Number of entries in BioLiP: 2
Chemical formula: C30 H35 N4 O9 P
InChI: InChI=1S/C30H35N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-11,18,21-22,25,35-37H,12-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,21+,22-,25+,30+/m1/s1
InChIKey: PESIXFCXBGLILZ-QNFINUSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4)c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(CC4N3C5(C(=C4)c6ccccc6)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=C4c6ccccc6
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=C4c6ccccc6
Name:prFMN cofactor and phenylpropiolic 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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