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BioLiP

PDB CCD ID: 69Z
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Cl N4 O S
InChI: InChI=1S/C16H15ClN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1
InChIKey: SAVNWXMDAMFANR-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ncc2n1nc(s2)C(=O)N3CCCC3c4ccc(cc4)Cl
ACDLabs 12.01c1(ccc(cc1)C2CCCN2C(c3sc4n(n3)c(C)nc4)=O)Cl
OpenEye OEToolkits 2.0.4Cc1ncc2n1nc(s2)C(=O)N3CCC[C@H]3c4ccc(cc4)Cl
CACTVS 3.385Cc1ncc2sc(nn12)C(=O)N3CCC[CH]3c4ccc(Cl)cc4
CACTVS 3.385Cc1ncc2sc(nn12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4
Name:[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
ChEMBL: CHEMBL3938208
ZINC: ZINC000210697593
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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