SEQ2FUN

BioLiP

PDB CCD ID: YLM
Number of entries in BioLiP: 4
Chemical formula: C21 H30 F N3 O8 S
InChI: InChI=1S/C21H30FN3O8S/c1-12(2)9-16(25-21(29)33-11-13-3-5-15(22)6-4-13)19(27)24-17(20(28)34(30,31)32)10-14-7-8-23-18(14)26/h3-6,12,14,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20+/m0/s1
InChIKey: SXLHHGJXSMBQOQ-JWWIWJDOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccc(cc2)F
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccc(cc2)F
ACDLabs 12.01CC(C)CC(NC(=O)OCc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1ccc(F)cc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
Name:(1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ZINC: ZINC000095594640
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).