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BioLiP

PDB CCD ID: 7PM
Number of entries in BioLiP: 2
Chemical formula: C13 H11 N5 O3 S
InChI: InChI=1S/C13H11N5O3S/c14-12-16-9-7(10(19)18-12)15-13(17-9)22-8(11(20)21)6-4-2-1-3-5-6/h1-5,8H,(H,20,21)(H4,14,15,16,17,18,19)/t8-/m1/s1
InChIKey: CGEIBNIHDCYIDG-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(=O)O)Sc2[nH]c3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2[nH]c(S[CH](C(O)=O)c3ccccc3)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](C(=O)O)Sc2[nH]c3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2[nH]c(S[C@@H](C(O)=O)c3ccccc3)nc2C(=O)N1
ACDLabs 12.01c1ccc(cc1)C(C(O)=O)Sc3nc2c(C(NC(N)=N2)=O)n3
Name:(2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic 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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