SEQ2FUN

BioLiP

PDB CCD ID: A1IYG
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N3 O3 S
InChI: InChI=1S/C25H27N3O3S/c29-25-16-31-24-7-6-20(14-22(24)27-25)30-12-3-10-26-19-8-11-28(15-19)23-5-2-1-4-21(23)18-9-13-32-17-18/h1-2,4-7,9,13-14,17,19,26H,3,8,10-12,15-16H2,(H,27,29)/t19-/m0/s1
InChIKey: GAUUHDKNCXFZEI-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccsc2)N3CC[C@@H](C3)NCCCOc4ccc5c(c4)NC(=O)CO5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccsc2)N3CCC(C3)NCCCOc4ccc5c(c4)NC(=O)CO5
CACTVS 3.385O=C1COc2ccc(OCCCN[C@H]3CCN(C3)c4ccccc4c5cscc5)cc2N1
CACTVS 3.385O=C1COc2ccc(OCCCN[CH]3CCN(C3)c4ccccc4c5cscc5)cc2N1
Name:6-[3-[[(3~{S})-1-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]amino]propoxy]-4~{H}-1,4-benzoxazin-3-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).