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BioLiP

PDB CCD ID: AWZ
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N5 O2 S
InChI: InChI=1S/C23H25N5O2S/c1-13(20-7-8-21(31-20)17-12-24-22-6-5-9-28(17)22)25-23-15-10-18(29-3)19(30-4)11-16(15)26-14(2)27-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26,27)/t13-/m1/s1
InChIKey: XRGDXPBYPNBGJI-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)NC(C)c3ccc(s3)c4cnc5n4CCC5)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3ccc(s3)c4cnc5n4CCC5)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC
Name:~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
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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