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BioLiP

PDB CCD ID: Y8A
Number of entries in BioLiP: 4
Chemical formula: C20 H19 Cl N2 O
InChI: InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKey: SRMUEFRMPPZYOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C
ACDLabs 12.01c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl
Name:9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
ChEMBL: CHEMBL4758939
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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