SEQ2FUN

BioLiP

PDB CCD ID: WAG
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N O5
InChI: InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15+,20-/m0/s1
InChIKey: VLZBRVJVCCNPRJ-AGKSTNPPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C](C[CH]1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O
CACTVS 3.385N[C@@](C[C@H]1c2ccccc2Oc3ccccc13)([C@@H]4C[C@@H]4C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)(C(=O)O)N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@@H]4C[C@@H]4C(=O)O)(C(=O)O)N
Name:(1S,2R)-2-[(2S)-2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid
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).