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BioLiP

PDB CCD ID: UN4
Number of entries in BioLiP: 1
Chemical formula: C10 H12 N6 O2
InChI: InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1
InChIKey: UYPMMHCTXQIWDX-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(nc(n2)N)OCC3CCC(=O)N3
ACDLabs 10.04O=C1NC(CC1)COc3nc(nc2c3ncn2)N
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(nc(n2)N)OC[C@H]3CCC(=O)N3
CACTVS 3.341Nc1nc2[nH]cnc2c(OC[CH]3CCC(=O)N3)n1
CACTVS 3.341Nc1nc2[nH]cnc2c(OC[C@H]3CCC(=O)N3)n1
Name:5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE
ChEMBL: CHEMBL271591
DrugBank: DB02898
ZINC: ZINC000005955002
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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