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BioLiP

PDB CCD ID: 52K
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N4 O2
InChI: InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
InChIKey: ZZUPAAPYPBQGKS-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)cn3)c2
OpenEye OEToolkits 1.9.2C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
CACTVS 3.385C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)cn3)c2
ACDLabs 12.01C3C(C)(c1cccc(c1)NC(=O)c2ncc(cc2)Cl)N=C(CO3)N
OpenEye OEToolkits 1.9.2CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
Name:N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
ChEMBL: CHEMBL3634122
ZINC: ZINC000068248417
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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