SEQ2FUN

BioLiP

PDB CCD ID: QM4
Number of entries in BioLiP: 2
Chemical formula: C24 H22 N2 O7
InChI: InChI=1S/C24H22N2O7/c27-19(28)8-2-13-1-6-17-14(11-13)3-4-15-12-16(5-7-18(15)17)22(29)26-10-9-25-20(23(30)31)21(26)24(32)33/h1,3-7,11-12,20-21,25H,2,8-10H2,(H,27,28)(H,30,31)(H,32,33)/t20-,21+/m1/s1
InChIKey: HFORHLJMRYUNRV-RTWAWAEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(ccc3c2ccc(c3)C(=O)N4CCNC(C4C(=O)O)C(=O)O)cc1CCC(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(ccc3c2ccc(c3)C(=O)N4CCN[C@H]([C@H]4C(=O)O)C(=O)O)cc1CCC(=O)O
CACTVS 3.385OC(=O)CCc1ccc2c(ccc3cc(ccc23)C(=O)N4CCN[CH]([CH]4C(O)=O)C(O)=O)c1
CACTVS 3.385OC(=O)CCc1ccc2c(ccc3cc(ccc23)C(=O)N4CCN[C@H]([C@H]4C(O)=O)C(O)=O)c1
ACDLabs 12.01N1CCN(C(C1C(O)=O)C(O)=O)C(c4ccc3c2c(cc(CCC(O)=O)cc2)ccc3c4)=O
Name:(2S,3R)-1-[7-(2-carboxyethyl)phenanthrene-2-carbonyl]piperazine-2,3-dicarboxylic 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).