SEQ2FUN

BioLiP

PDB CCD ID: A1BRQ
Number of entries in BioLiP: 2
Chemical formula: C20 H29 N3 O5
InChI: InChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)22-16(14-9-5-6-10-15(14)27-4)18(25)23-11-7-8-13(12-23)17(21)24/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H2,21,24)(H,22,26)/t13-,16?/m0/s1
InChIKey: AGYHXRSAXIDCES-KNVGNIICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)(C)OC(=O)N[C@@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385COc1ccccc1[CH](NC(=O)OC(C)(C)C)C(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(C)(C)OC(=O)NC(c1ccccc1OC)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52O=C(C(NC(=O)OC(C)(C)C)c1ccccc1OC)N1CCCC(C1)C(N)=O
Name:tert-butyl [(1R)-2-[(3S)-3-carbamoylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]carbamate
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).