SEQ2FUN

BioLiP

PDB CCD ID: A1IZW
Number of entries in BioLiP: 4
Chemical formula: C30 H27 N7 O3
InChI: InChI=1S/C30H27N7O3/c1-40-22-7-4-6-19(16-22)24-17-20(29(38)39)11-12-26(24)34-30-33-25-9-3-2-8-23(25)28(35-30)32-21-13-15-37(18-21)27-10-5-14-31-36-27/h2-12,14,16-17,21H,13,15,18H2,1H3,(H,38,39)(H2,32,33,34,35)/t21-/m0/s1
InChIKey: XNJZVBNFJBRELF-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)NC5CCN(C5)c6cccnn6)C(=O)O
CACTVS 3.385COc1cccc(c1)c2cc(ccc2Nc3nc(N[CH]4CCN(C4)c5cccnn5)c6ccccc6n3)C(O)=O
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)N[C@H]5CCN(C5)c6cccnn6)C(=O)O
CACTVS 3.385COc1cccc(c1)c2cc(ccc2Nc3nc(N[C@H]4CCN(C4)c5cccnn5)c6ccccc6n3)C(O)=O
Name:3-(3-methoxyphenyl)-4-[[4-[[(3~{S})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]benzoic acid
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).