SEQ2FUN

BioLiP

PDB CCD ID: WXL
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N6 O4 P
InChI: InChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1-
InChIKey: JSTMWLOUXSFOCX-UPHRSURJSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C\C=C/C[P](O)(O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=CCP(=O)(O)O
CACTVS 3.385NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1
ACDLabs 12.01O=P(O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(=O)(O)O
Name:[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
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).