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BioLiP

PDB CCD ID: 3EN
Number of entries in BioLiP: 2
Chemical formula: C28 H36 N4 O4 S
InChI: InChI=1S/C28H36N4O4S/c1-19(2)26(29)27(34)31-22(13-20-9-5-3-6-10-20)15-25(33)24(14-21-11-7-4-8-12-21)32-28(35)36-17-23-16-30-18-37-23/h3-12,16,18-19,22,24-26,33H,13-15,17,29H2,1-2H3,(H,31,34)(H,32,35)/t22-,24-,25-,26-/m0/s1
InChIKey: JJZMZBZVLFGIEU-GKXKVECMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](N)C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
ACDLabs 12.01O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(N)C(C)C)Cc3ccccc3
OpenEye OEToolkits 1.9.2CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)OCc3cncs3)O)N
CACTVS 3.385CC(C)[C@H](N)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
OpenEye OEToolkits 1.9.2CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc3cncs3)O)N
Name:N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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