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BioLiP

PDB CCD ID: 1DI
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl2 N2 O
InChI: InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1
InChIKey: JFWNERIMAUEHNN-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)CN(C2)C(=O)C(Cc3ccc(cc3Cl)Cl)N
CACTVS 3.370N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 1.7.2c1ccc2c(c1)CN(C2)C(=O)[C@@H](Cc3ccc(cc3Cl)Cl)N
CACTVS 3.370N[CH](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3
Name:(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
ChEMBL: CHEMBL1812335
ZINC: ZINC000072105413
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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