SEQ2FUN

BioLiP

PDB CCD ID: A1CFZ
Number of entries in BioLiP: 2
Chemical formula: C8 H14 N2 O
InChI: InChI=1S/C8H14N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h6-7,9H,1-5H2,(H,10,11)/t6-,7+/m0/s1
InChIKey: JPYREMMLJKWDCF-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CN[CH]2CCCC[CH]2N1
OpenEye OEToolkits 3.1.0.0C1CC[C@@H]2[C@H](C1)NCC(=O)N2
ACDLabs 14.52O=C1NC2CCCCC2NC1
CACTVS 3.385O=C1CN[C@H]2CCCC[C@H]2N1
OpenEye OEToolkits 3.1.0.0C1CCC2C(C1)NCC(=O)N2
Name:(4aS,8aR)-octahydroquinoxalin-2(1H)-one
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).