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BioLiP

PDB CCD ID: 7AP
Number of entries in BioLiP: 2
Chemical formula: C9 H12 N6 O2
InChI: InChI=1S/C9H12N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15)/t3-,6+/m0/s1
InChIKey: ADPRPNXHOYFHIT-BBIVZNJYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1c2c(ncc1C(O)C(O)C)nc(nc2N)N
OpenEye OEToolkits 1.5.0C[C@@H]([C@H](c1cnc2c(n1)c(nc(n2)N)N)O)O
CACTVS 3.341C[C@H](O)[C@@H](O)c1cnc2nc(N)nc(N)c2n1
CACTVS 3.341C[CH](O)[CH](O)c1cnc2nc(N)nc(N)c2n1
OpenEye OEToolkits 1.5.0CC(C(c1cnc2c(n1)c(nc(n2)N)N)O)O
Name:(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL;
4-AMINOBIOPTERIN
ZINC: ZINC000038792040
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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