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BioLiP

PDB CCD ID: 1MD
Number of entries in BioLiP: 2
Chemical formula: C19 H20 Cl2 N4 O2
InChI: InChI=1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-14(12)21)18-15(23-10)8-25(19(18)27)9-16(26)24(2)3/h4-6H,7-9,22H2,1-3H3
InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c2c(n1)CN(C2=O)CC(=O)N(C)C)c3ccc(cc3Cl)Cl)CN
CACTVS 3.370CN(C)C(=O)CN1Cc2nc(C)c(CN)c(c3ccc(Cl)cc3Cl)c2C1=O
ACDLabs 12.01Clc3ccc(c1c2C(=O)N(Cc2nc(c1CN)C)CC(=O)N(C)C)c(Cl)c3
Name:2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
ChEMBL: CHEMBL2441952
ZINC: ZINC000034805020
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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