SEQ2FUN

BioLiP

PDB CCD ID: A1B15
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N3 O2
InChI: InChI=1S/C17H21N3O2/c1-12-4-5-15-13(9-12)6-8-19(15)11-16(21)20-7-2-3-14(10-20)17(18)22/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H2,18,22)/t14-/m0/s1
InChIKey: YRQRTFXUBOFTEB-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2n(CC(=O)N3CCC[CH](C3)C(N)=O)ccc2c1
OpenEye OEToolkits 3.1.0.0Cc1ccc2c(c1)ccn2CC(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0Cc1ccc2c(c1)ccn2CC(=O)N3CCC[C@@H](C3)C(=O)N
ACDLabs 14.52O=C(Cn1ccc2cc(C)ccc21)N1CCCC(C1)C(N)=O
CACTVS 3.385Cc1ccc2n(CC(=O)N3CCC[C@@H](C3)C(N)=O)ccc2c1
Name:(3S)-1-[(5-methyl-1H-indol-1-yl)acetyl]piperidine-3-carboxamide
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).