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BioLiP

PDB CCD ID: 5OI
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N4 O
InChI: InChI=1S/C18H22N4O/c1-4-15-13-8-12(17-9-20-10-23-17)5-6-16(13)22-18(21-15)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3/t14-/m0/s1
InChIKey: JYMYPMVQKKTROD-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc(n1)[C@H](CC(C)C)N)c3cnco3
ACDLabs 12.01CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
CACTVS 3.385CCc1nc(nc2ccc(cc12)c3ocnc3)[CH](N)CC(C)C
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc(n1)C(CC(C)C)N)c3cnco3
CACTVS 3.385CCc1nc(nc2ccc(cc12)c3ocnc3)[C@@H](N)CC(C)C
Name:(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
ChEMBL: CHEMBL5208293
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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