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BioLiP

PDB CCD ID: LYG
Number of entries in BioLiP: 1
Chemical formula: C15 H14 Cl N3 O2 S
InChI: InChI=1S/C15H14ClN3O2S/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1
InChIKey: DSUSQUXNJRQJMI-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)CN4CCC(C4)O
ACDLabs 11.02Clc4cc3c(sc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)C[N@@]4CC[C@@H](C4)O
CACTVS 3.352O[CH]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
CACTVS 3.352O[C@H]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
Name:8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL572513
ZINC: ZINC000044715925
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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