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BioLiP

PDB CCD ID: 0OW
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N4 O4
InChI: InChI=1S/C15H22N4O4/c16-12-11(13(17)21)14(23-10-7-3-6-9(10)20)19-15(18-12)22-8-4-1-2-5-8/h8-10,20H,1-7H2,(H2,17,21)(H2,16,18,19)/t9-,10+/m0/s1
InChIKey: GOYBCUMANOWCAY-VHSXEESVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCC(C1)Oc2nc(c(c(n2)O[C@@H]3CCC[C@@H]3O)C(=O)N)N
ACDLabs 12.01O=C(c3c(OC1CCCC1O)nc(OC2CCCC2)nc3N)N
CACTVS 3.370NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]3CCC[C@@H]3O
OpenEye OEToolkits 1.7.6C1CCC(C1)Oc2nc(c(c(n2)OC3CCCC3O)C(=O)N)N
CACTVS 3.370NC(=O)c1c(N)nc(OC2CCCC2)nc1O[CH]3CCC[CH]3O
Name:4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclopentyl]oxy}pyrimidine-5-carboxamide
ZINC: ZINC000095920817
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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