SEQ2FUN

BioLiP

PDB CCD ID: A1ISK
Number of entries in BioLiP: 1
Chemical formula: C31 H43 N5 O8 S
InChI: InChI=1S/C31H43N5O8S/c1-17(2)13-22(34-28(40)24(18(3)4)36-31(42)44-15-19-9-7-6-8-10-19)27(39)33-21(14-20-11-12-32-26(20)38)25(37)29-35-23(16-45-29)30(41)43-5/h6-10,16-18,20-22,24-25,37H,11-15H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,36,42)/t20-,21-,22-,24?,25+/m0/s1
InChIKey: VXGLAHXNQFYSAB-ZLCZASCPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1csc(n1)[C@@H](O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(c2nc(cs2)C(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3
CACTVS 3.385COC(=O)c1csc(n1)[CH](O)[CH](C[CH]2CCNC2=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc3ccccc3)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](c2nc(cs2)C(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)OCc3ccccc3
Name:methyl 2-[(1S,2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propyl]-1,3-thiazole-4-carboxylate
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).