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BioLiP

PDB CCD ID: V25
Number of entries in BioLiP: 4
Chemical formula: C15 H13 Cl2 N3 O2
InChI: InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#N
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C\N)/C#N
CACTVS 3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N
ACDLabs 10.04N#C\C(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=C\N
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)C(=CN)C#N
Name:ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
ChEMBL: CHEMBL1236620
DrugBank: DB08691
ZINC: ZINC000033295985
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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