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BioLiP Library

PDB CCD ID: 91A
Number of entries in BioLiP: 4
Chemical formula: C18 H23 N3 O S
InChI: InChI=1S/C18H23N3OS/c1-12(2)8-14(9-19)21-7-5-15-16(11-23-17(15)18(21)22)13-4-3-6-20-10-13/h3-4,6,10-12,14H,5,7-9,19H2,1-2H3/t14-/m1/s1
InChIKey: QWOFHSCQDREXBV-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@H](CN)N1CCc2c(csc2C1=O)c3cccnc3
CACTVS 3.385CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1=O
ACDLabs 12.01C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C)C
OpenEye OEToolkits 2.0.6CC(C)CC(CN)N1CCc2c(csc2C1=O)c3cccnc3
CACTVS 3.385CC(C)C[CH](CN)N1CCc2c(scc2c3cccnc3)C1=O
Name:6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
ChEMBL: CHEMBL5281395
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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