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BioLiP

PDB CCD ID: LGE
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl2 N3 O3
InChI: InChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3
InChIKey: ZPJLWUGRTVIDEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c2c(n1)C(=O)N(C2)CC(=O)OC)c3ccc(cc3Cl)Cl)CN
CACTVS 3.370COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O
ACDLabs 12.01Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CC(=O)OC)C)CN)c(Cl)c3
Name:methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate
ChEMBL: CHEMBL1910111
ZINC: ZINC000034804610
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)(download the PDF file).
  • 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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