SEQ2FUN

BioLiP

PDB CCD ID: 2JL
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N2 O5
InChI: InChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccc3c2ccc(c3)C(=O)N4CCN[C@H]([C@H]4C(=O)O)C(=O)O
CACTVS 3.385OC(=O)[CH]1NCCN([CH]1C(O)=O)C(=O)c2ccc3c(ccc4ccccc34)c2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccc3c2ccc(c3)C(=O)N4CCNC(C4C(=O)O)C(=O)O
ACDLabs 12.01O=C(c3cc2ccc1ccccc1c2cc3)N4C(C(=O)O)C(C(=O)O)NCC4
CACTVS 3.385OC(=O)[C@@H]1NCCN([C@@H]1C(O)=O)C(=O)c2ccc3c(ccc4ccccc34)c2
Name:(2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
ChEMBL: CHEMBL1950808
ZINC: ZINC000013831227
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).