SEQ2FUN

BioLiP

PDB CCD ID: A1IC4
Number of entries in BioLiP: 2
Chemical formula: C24 H34 Cl N9 O10
InChI: InChI=1S/C24H34ClN9O10/c25-23-29-7-14(33-23)18(37)17(22(41)42)34-20(39)12(4-10-6-27-9-30-10)31-19(38)13(5-11(35)8-44-24(26)43)32-21(40)16-15(36)2-1-3-28-16/h6-7,9,11-13,15-18,28,35-37H,1-5,8H2,(H2,26,43)(H,27,30)(H,29,33)(H,31,38)(H,32,40)(H,34,39)(H,41,42)/t11-,12-,13-,15+,16-,17-,18+/m0/s1
InChIKey: MPRVLYUMDIXCGD-XYYQMEIKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)OC[CH](O)C[CH](NC(=O)[CH]1NCCC[CH]1O)C(=O)N[CH](Cc2c[nH]cn2)C(=O)N[CH]([CH](O)c3c[nH]c(Cl)n3)C(O)=O
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)CC(C(=O)NC(C(c2c[nH]c(n2)Cl)O)C(=O)O)NC(=O)C(CC(COC(=O)N)O)NC(=O)C3C(CCCN3)O
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)C[C@@H](C(=O)N[C@@H]([C@@H](c2c[nH]c(n2)Cl)O)C(=O)O)NC(=O)[C@H](C[C@@H](COC(=O)N)O)NC(=O)[C@@H]3[C@@H](CCCN3)O
CACTVS 3.385NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@H]1O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H]([C@H](O)c3c[nH]c(Cl)n3)C(O)=O
Name:(2S,3S)-2-[[(2S)-2-[[(2S,4S)-5-aminocarbonyloxy-4-oxidanyl-2-[[(2S,3R)-3-oxidanylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(2-chloranyl-1H-imidazol-4-yl)-3-oxidanyl-propanoic 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).