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BioLiP

PDB CCD ID: 5GQ
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N2 O
InChI: InChI=1S/C9H12N2O/c1-7-2-3-9-10-4-8(12)6-11(9)5-7/h2-3,5,8,12H,4,6H2,1H3/t8-/m0/s1
InChIKey: ZXHXLZFWEYQXTL-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN2C[C@@H](O)CN=C2C=C1
CACTVS 3.385CC1=CN2C[CH](O)CN=C2C=C1
OpenEye OEToolkits 2.0.4CC1=CN2CC(CN=C2C=C1)O
Name:7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
ZINC: ZINC000100441107
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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