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BioLiP

PDB CCD ID: A1A8P
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl N5 O5 P
InChI: InChI=1S/C23H21ClN5O5P/c24-17-4-5-19-16(9-17)10-18(34-19)12-28-13-29(21-20(28)22(30)27-23(25)26-21)11-15-3-1-2-14(8-15)6-7-35(31,32)33/h1-5,8-10,13H,6-7,11-12H2,(H4-,25,26,27,30,31,32,33)/p+1
InChIKey: LOKWXOGCATZPBT-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cn2c[n+](c3c2N=C(NC3=O)N)Cc4cc5cc(ccc5o4)Cl)CCP(=O)(O)O
CACTVS 3.385NC1=Nc2n(Cc3cccc(CC[P](O)(O)=O)c3)c[n+](Cc4oc5ccc(Cl)cc5c4)c2C(=O)N1
ACDLabs 14.52O=P(O)(O)CCc1cccc(c1)Cn1c[n+](Cc2cc3cc(Cl)ccc3o2)c2C(=O)NC(N)=Nc21
Name:2-[3-[[2-azanyl-7-[(5-chloranyl-1-benzofuran-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]methyl]phenyl]ethylphosphonic acid
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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