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BioLiP

PDB CCD ID: 1WH
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Cl2 N3 O2
InChI: InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-14(12)20)17-15(22-10)9-23(18(17)24)5-6-25-2/h3-4,7H,5-6,8-9,21H2,1-2H3
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c2c(n1)CN(C2=O)CCOC)c3ccc(cc3Cl)Cl)CN
ACDLabs 12.01Clc3ccc(c1c2C(=O)N(Cc2nc(c1CN)C)CCOC)c(Cl)c3
CACTVS 3.385COCCN1Cc2nc(C)c(CN)c(c3ccc(Cl)cc3Cl)c2C1=O
Name:3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
ChEMBL: CHEMBL2441836
ZINC: ZINC000034804421
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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