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BioLiP

PDB CCD ID: 2FB
Number of entries in BioLiP: 1
Chemical formula: C23 H19 N5 O S
InChI: InChI=1S/C23H19N5OS/c1-14-27-20-21(30-14)23(28-22(20)24,17-6-8-19(29-2)9-7-17)18-5-3-4-15(10-18)16-11-25-13-26-12-16/h3-13H,1-2H3,(H2,24,28)/t23-/m1/s1
InChIKey: YQFNSFOVYAQJAF-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[C@@]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
ACDLabs 12.01N2=C(c1nc(sc1C2(c3ccc(OC)cc3)c5cccc(c4cncnc4)c5)C)N
OpenEye OEToolkits 1.9.2Cc1nc2c(s1)C(N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5
CACTVS 3.385COc1ccc(cc1)[C]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
OpenEye OEToolkits 1.9.2Cc1nc2c(s1)[C@@](N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5
Name:(6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine
ZINC: ZINC000095921168
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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