SEQ2FUN

BioLiP

PDB CCD ID: A1L3B
Number of entries in BioLiP: 2
Chemical formula: C28 H28 N6 O
InChI: InChI=1S/C28H28N6O/c1-19(21-10-8-20(13-29)9-11-21)14-31-27(22-6-4-3-5-7-22)26-17-30-25-12-23(15-32-28(25)35-26)24-16-33-34(2)18-24/h3-12,15-16,18-19,26-27,30-31H,14,17H2,1-2H3/t19-,26+,27-/m1/s1
InChIKey: CMLDQXRCCGCFFB-PGMDNKBISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CNC(c1ccccc1)C2CNc3cc(cnc3O2)c4cnn(c4)C)c5ccc(cc5)C#N
OpenEye OEToolkits 2.0.7C[C@H](CN[C@H](c1ccccc1)[C@@H]2CNc3cc(cnc3O2)c4cnn(c4)C)c5ccc(cc5)C#N
CACTVS 3.385C[CH](CN[CH]([CH]1CNc2cc(cnc2O1)c3cnn(C)c3)c4ccccc4)c5ccc(cc5)C#N
CACTVS 3.385C[C@H](CN[C@@H]([C@@H]1CNc2cc(cnc2O1)c3cnn(C)c3)c4ccccc4)c5ccc(cc5)C#N
Name:4-[(2~{S})-1-[[(~{R})-[(3~{S})-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-3-yl]-phenyl-methyl]amino]propan-2-yl]benzenecarbonitrile
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).