SEQ2FUN

BioLiP

PDB CCD ID: A1BST
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O2
InChI: InChI=1S/C13H18N4O2/c14-11-6-9(3-4-16-11)7-12(18)17-5-1-2-10(8-17)13(15)19/h3-4,6,10H,1-2,5,7-8H2,(H2,14,16)(H2,15,19)/t10-/m0/s1
InChIKey: MKGWZERGGHSXDY-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cnc(cc1CC(=O)N2CCCC(C2)C(=O)N)N
ACDLabs 14.52O=C(Cc1ccnc(N)c1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0c1cnc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)N
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(N)c2
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(N)c2
Name:(3S)-1-[(2-aminopyridin-4-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).