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BioLiP

PDB CCD ID: 1W0
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O2
InChI: InChI=1S/C16H16N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1
InChIKey: QBOAOWFKBWILHE-GDBMZVCRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C23CCOCC2OC(=N3)N)c4cncnc4
ACDLabs 12.01N1=C(OC4C1(c3cccc(c2cncnc2)c3)CCOC4)N
CACTVS 3.385NC1=N[C@]2(CCOC[C@H]2O1)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[C@]23CCOC[C@H]2OC(=N3)N)c4cncnc4
CACTVS 3.385NC1=N[C]2(CCOC[CH]2O1)c3cccc(c3)c4cncnc4
Name:(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
ZINC: ZINC000095920695
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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