SEQ2FUN

BioLiP

PDB CCD ID: CVE
Number of entries in BioLiP: 2
Chemical formula: C27 H27 N7 O7
InChI: InChI=1S/C27H27N7O7/c1-15(24(38)30-18(14-35)11-23(36)37)34-26(40)21(13-33(2)27(34)41)32-25(39)16-7-9-17(10-8-16)29-22-12-28-19-5-3-4-6-20(19)31-22/h3-10,12-13,15,18,35H,11,14H2,1-2H3,(H,29,31)(H,30,38)(H,32,39)(H,36,37)/t15-,18+/m1/s1
InChIKey: FDRYWPYDHDHBBU-QAPCUYQASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O
CACTVS 3.385C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)NC(CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
OpenEye OEToolkits 2.0.6C[C@H](C(=O)N[C@@H](CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
Name:(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic 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).