SEQ2FUN

BioLiP

PDB CCD ID: U2O
Number of entries in BioLiP: 1
Chemical formula: C15 H17 Cl N4 O2
InChI: InChI=1S/C15H17ClN4O2/c1-3-6-17-15-18-12-5-4-10(16)8-11(12)13(19-15)7-9(2)14(21)20-22/h3-5,8-9,22H,1,6-7H2,2H3,(H,20,21)(H,17,18,19)/t9-/m1/s1
InChIKey: VGJWDXMUBQZRCH-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@H](Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO
CACTVS 3.385C[C@H](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O)NO
CACTVS 3.385C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O)NO
Name:(2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
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).