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BioLiP

PDB CCD ID: 61Z
Number of entries in BioLiP: 2
Chemical formula: C20 H14 Cl N3 O S
InChI: InChI=1S/C20H14ClN3OS/c21-20-22-18(24-9-13-6-7-15(25)8-14(13)10-24)17-16(11-26-19(17)23-20)12-4-2-1-3-5-12/h1-8,11,25H,9-10H2
InChIKey: UEFPXXUPWRHSCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc2CN(Cc2c1)c3nc(Cl)nc4scc(c5ccccc5)c34
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2csc3c2c(nc(n3)Cl)N4Cc5ccc(cc5C4)O
ACDLabs 12.01Oc1ccc2CN(Cc2c1)c1nc(Cl)nc2scc(c12)c1ccccc1
Name:2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol
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)(download the PDF file).
  • 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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