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BioLiP

PDB CCD ID: 5M6
Number of entries in BioLiP: 4
Chemical formula: C18 H18 Cl N3 O2 S
InChI: InChI=1S/C18H18ClN3O2S/c1-11-15-9-16(17(23)20-10-14-3-2-8-24-14)25-18(15)22(21-11)13-6-4-12(19)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3,(H,20,23)/t14-/m1/s1
InChIKey: FLUPQHODHFEJEZ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[C@H]4CCCO4
OpenEye OEToolkits 2.0.4Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NCC4CCCO4
OpenEye OEToolkits 2.0.4Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NC[C@H]4CCCO4
CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[CH]4CCCO4
Name:1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide
ZINC: ZINC000003278467
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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