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BioLiP

PDB CCD ID: 1CH
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O2
InChI: InChI=1S/C20H22N2O2/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19(23)24)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKey: SKZOZLFDNIMQMW-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1(C)Cc2ccccc2C(=N1)N[C@@H](Cc3ccccc3)C(O)=O
CACTVS 3.370CC1(C)Cc2ccccc2C(=N1)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.7.6CC1(Cc2ccccc2C(=N1)NC(Cc3ccccc3)C(=O)O)C
OpenEye OEToolkits 1.7.6CC1(Cc2ccccc2C(=N1)N[C@@H](Cc3ccccc3)C(=O)O)C
ACDLabs 12.01O=C(O)C(NC1=NC(Cc2ccccc12)(C)C)Cc3ccccc3
Name:N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
ZINC: ZINC000000342587
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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