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BioLiP

PDB CCD ID: 3L3
Number of entries in BioLiP: 4
Chemical formula: C13 H19 Br N6 O8 P2
InChI: InChI=1S/C13H19BrN6O8P2/c14-12-16-9-10(17-13(15)18-11(9)21)20(12)2-1-19(4-7-29(22,23)24)3-5-28-6-8-30(25,26)27/h4,6-8H,1-3,5H2,(H2,22,23,24)(H2,25,26,27)(H3,15,17,18,21)/b7-4+,8-6+
InChIKey: PVMQSKKLLHWGSB-IJYBVRAASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CN(CCO/C=C/P(=O)(O)O)/C=C/P(=O)(O)O)n1c2c(nc1Br)C(=O)NC(=N2)N
ACDLabs 12.01O=P(O)(O)/C=C/N(CCO/C=C/P(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1Br)N
CACTVS 3.385NC1=Nc2n(CCN(CCO/C=C/[P](O)(O)=O)\C=C\[P](O)(O)=O)c(Br)nc2C(=O)N1
CACTVS 3.385NC1=Nc2n(CCN(CCOC=C[P](O)(O)=O)C=C[P](O)(O)=O)c(Br)nc2C(=O)N1
OpenEye OEToolkits 1.7.6C(CN(CCOC=CP(=O)(O)O)C=CP(=O)(O)O)n1c2c(nc1Br)C(=O)NC(=N2)N
Name:[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
ZINC: ZINC000263620911
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)(download the PDF file).
  • 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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