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BioLiP

PDB CCD ID: UC2
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl N2 O2 S
InChI: InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
InChIKey: PLGIIOKXCKDKEU-VXLYETTFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1occc1C(=S)Nc2ccc(Cl)c(\C=N\OC(C)(C)C)c2
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)C=NOC(C)(C)C)Cl
ACDLabs 10.04S=C(Nc1cc(\C=N\OC(C)(C)C)c(Cl)cc1)c2c(occ2)C
CACTVS 3.341Cc1occc1C(=S)Nc2ccc(Cl)c(C=NOC(C)(C)C)c2
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)\C=N\OC(C)(C)C)Cl
Name:N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE;
UC10
ChEMBL: CHEMBL99965
DrugBank: DB08680
ZINC: ZINC000006483660
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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