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BioLiP

PDB CCD ID: G9N
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl2 N2 O3 S
InChI: InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1
InChIKey: UNVKYJSNMVDZJE-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
CACTVS 3.385COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
OpenEye OEToolkits 2.0.6COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl
OpenEye OEToolkits 2.0.6COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl
Name:(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide
ZINC: ZINC000003034976
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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