SEQ2FUN

BioLiP

PDB CCD ID: A1A5K
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O4
InChI: InChI=1S/C17H21N3O4/c1-10-5-6-20(8-12(10)17(23)24)16(22)11-3-4-14-13(7-11)18-15(9-21)19(14)2/h3-4,7,10,12,21H,5-6,8-9H2,1-2H3,(H,23,24)/t10-,12+/m1/s1
InChIKey: MSAKLWZGMAUWCQ-PWSUYJOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CCN(C[C@@H]1C(O)=O)C(=O)c2ccc3n(C)c(CO)nc3c2
ACDLabs 14.52O=C(c1ccc2n(C)c(CO)nc2c1)N1CCC(C)C(C1)C(=O)O
OpenEye OEToolkits 3.1.0.0CC1CCN(CC1C(=O)O)C(=O)c2ccc3c(c2)nc(n3C)CO
OpenEye OEToolkits 3.1.0.0C[C@@H]1CCN(C[C@@H]1C(=O)O)C(=O)c2ccc3c(c2)nc(n3C)CO
CACTVS 3.385C[CH]1CCN(C[CH]1C(O)=O)C(=O)c2ccc3n(C)c(CO)nc3c2
Name:(3R,4R)-1-[2-(hydroxymethyl)-1-methyl-1H-1,3-benzimidazole-5-carbonyl]-4-methylpiperidine-3-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).