SEQ2FUN

BioLiP

PDB CCD ID: H19
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl N3
InChI: InChI=1S/C18H20ClN3/c19-13-1-2-14-15(9-13)22-16-8-11-5-10(3-4-20)6-12(7-11)17(16)18(14)21/h1-2,6,9,11-12H,3-5,7-8,20H2,(H2,21,22)/p+1/t11-,12+/m1/s1
InChIKey: JBGUOIGXEREJEV-NEPJUHHUSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)CC(=C4)CC[NH3+]
CACTVS 3.385Nc1c2ccc(Cl)cc2nc3C[C@H]4C[C@H](C=C(CC[NH3+])C4)c13
CACTVS 3.385Nc1c2ccc(Cl)cc2nc3C[CH]4C[CH](C=C(CC[NH3+])C4)c13
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)nc3c(c2N)[C@@H]4C[C@H](C3)CC(=C4)CC[NH3+]
Name:huprine 19
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).