SEQ2FUN

BioLiP

PDB CCD ID: A1CDR
Number of entries in BioLiP: 2
Chemical formula: C7 H12 N2
InChI: InChI=1S/C7H12N2/c1-2-9-4-3-7(5-8)6-9/h3-4,6H,2,5,8H2,1H3
InChIKey: VWYWRMVYZDEIPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCn1ccc(c1)CN
CACTVS 3.385CCn1ccc(CN)c1
ACDLabs 14.52NCc1ccn(CC)c1
Name:1-(1-ethyl-1H-pyrrol-3-yl)methanamine
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).