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BioLiP

PDB CCD ID: 2TH
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl N2 O2 S
InChI: InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
InChIKey: LRHOLHTVXXSIMG-BXUZGUMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
CACTVS 3.341O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
ACDLabs 10.04Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@@H]2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
Name:2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
ChEMBL: CHEMBL386015
DrugBank: DB06986
ZINC: ZINC000034855089
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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