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BioLiP

PDB CCD ID: DBG
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N8 O13 P3
InChI: InChI=1S/C23H27N8O13P3/c24-13-8-12(17(32)11-4-2-1-3-5-11)6-7-14(13)29-45(36,37)30-46(38,39)44-47(40,41)42-9-15-18(33)19(34)22(43-15)31-10-26-16-20(31)27-23(25)28-21(16)35/h1-8,10,15,18-19,22,33-34H,9,24H2,(H,40,41)(H3,25,27,28,35)(H4,29,30,36,37,38,39)/t15-,18-,19-,22-/m1/s1
InChIKey: MXYGEAAJPIMEHV-CIVUBGFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)c2ccc(c(c2)N)NP(=O)(NP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O)O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[CH](O)[CH]3O
ACDLabs 10.04O=C(c1ccccc1)c2ccc(c(N)c2)NP(=O)(O)NP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(O)C5O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)c2ccc(c(c2)N)N[P@@](=O)(N[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O)O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[C@@H](O)[C@H]3O
Name:3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER;
DABP-GPPNHP
ZINC: ZINC000058632930
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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