SEQ2FUN

BioLiP

PDB CCD ID: A1EG3
Number of entries in BioLiP: 28
Chemical formula: C23 H22 Br N5 O
InChI: InChI=1S/C23H22BrN5O/c1-15-9-21-20(14-29(15)13-18-4-2-3-17(10-18)11-25)22(30)28-23(27-21)26-12-16-5-7-19(24)8-6-16/h2-8,10,15H,9,12-14H2,1H3,(H2,26,27,28,30)/t15-/m1/s1
InChIKey: ZBPOHFMDQNQRRG-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(Br)cc4
OpenEye OEToolkits 2.0.7CC1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(cc4)Br
CACTVS 3.385C[C@@H]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(Br)cc4
OpenEye OEToolkits 2.0.7C[C@@H]1CC2=C(CN1Cc3cccc(c3)C#N)C(=O)NC(=N2)NCc4ccc(cc4)Br
Name:3-[[(7~{R})-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxidanylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]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).