SEQ2FUN

BioLiP

PDB CCD ID: 6AW
Number of entries in BioLiP: 1
Chemical formula: C25 H40 N6 O5 S2
InChI: InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17-,18-,21-/m0/s1
InChIKey: SUQJOWRIFVHNKN-WFXMLNOXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCc1scnc1)NC(CC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)CO)CC
OpenEye OEToolkits 1.7.6CC[C@@H](CC[C@H](CC)NC(=O)OCc1cncs1)NC(=O)[C@H](CO)NC(=O)N(C)Cc2csc(n2)C(C)C
CACTVS 3.370CC[CH](CC[CH](CC)NC(=O)[CH](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc2scnc2
CACTVS 3.370CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc2scnc2
OpenEye OEToolkits 1.7.6CCC(CCC(CC)NC(=O)OCc1cncs1)NC(=O)C(CO)NC(=O)N(C)Cc2csc(n2)C(C)C
Name:1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate
ZINC: ZINC000098208541
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).