SEQ2FUN

BioLiP

PDB CCD ID: EVV
Number of entries in BioLiP: 2
Chemical formula: C30 H40 N4 O11
InChI: InChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1
InChIKey: SFAJGGFDBDWTMC-BAGYTPMASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1)c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)=O
CACTVS 3.385CCCCC[CH]([CH](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[CH](CC(O)=O)C(O)=O)c(OCC)c2
CACTVS 3.385CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c2
OpenEye OEToolkits 2.0.6CCCCCC(C(CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2)OCC)C(=O)NC(CC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6CCCCC[C@H]([C@@H](CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2)OCC)C(=O)N[C@@H](CC(=O)O)C(=O)O
Name:N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
ChEMBL: CHEMBL4212386
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).