SEQ2FUN

BioLiP

PDB CCD ID: A24
Number of entries in BioLiP: 6
Chemical formula: C19 H27 N3 O10
InChI: InChI=1S/C19H27N3O10/c23-10-14-15(24)16(25)17(26)19(32-14)31-13-8-11(7-12(9-13)22(28)29)18(27)20-1-2-21-3-5-30-6-4-21/h7-9,14-17,19,23-26H,1-6,10H2,(H,20,27)/t14-,15+,16+,17-,19+/m1/s1
InChIKey: WUPHPSHNWMGIKP-RDHIYWLCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCN3CCOCC3
ACDLabs 10.04[O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCN2CCOCC2)c3
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCN3CCOCC3
CACTVS 3.341OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.341OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH](O)[CH]1O
Name:(3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
BMSC-0011
ZINC: ZINC000015623492
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).