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BioLiP

PDB CCD ID: FTX
Number of entries in BioLiP: 2
Chemical formula: C21 H21 Cl N2 O3
InChI: InChI=1S/C21H21ClN2O3/c1-26-19-9-13-6-7-24(12-25)18(16(13)10-20(19)27-2)8-14-11-23-21-15(14)4-3-5-17(21)22/h3-5,9-12,18,23H,6-8H2,1-2H3/t18-/m0/s1
InChIKey: FTUNSSCAXJNFIZ-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4Cl
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4Cl
CACTVS 3.385COc1cc2CCN(C=O)[CH](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC
CACTVS 3.385COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC
Name:(1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
ChEMBL: CHEMBL4848137
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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