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BioLiP

PDB CCD ID: 6UC
Number of entries in BioLiP: 3
Chemical formula: C22 H29 Br N2 O5
InChI: InChI=1S/C22H29BrN2O5/c1-6-30-22(27)20-17(13-29-12-11-25(3)4)24-14(2)18(21(26)28-5)19(20)15-9-7-8-10-16(15)23/h7-10,19,24H,6,11-13H2,1-5H3/t19-/m1/s1
InChIKey: XCBGSNNUPRHJGR-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)C1=C(NC(=C(C1c2ccccc2Br)C(=O)OC)C)COCCN(C)C
OpenEye OEToolkits 1.7.6CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Br)C(=O)OC)C)COCCN(C)C
CACTVS 3.385CCOC(=O)C1=C(COCCN(C)C)NC(=C([CH]1c2ccccc2Br)C(=O)OC)C
CACTVS 3.385CCOC(=O)C1=C(COCCN(C)C)NC(=C([C@H]1c2ccccc2Br)C(=O)OC)C
Name:O3-ethyl O5-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
ZINC: ZINC000143032464
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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