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BioLiP

PDB CCD ID: MZ7
Number of entries in BioLiP: 2
Chemical formula: C29 H40 N4 O5 S2
InChI: InChI=1S/C29H40N4O5S2/c1-5-6-10-15-33(40(37,38)23-13-14-24-27(17-23)39-19-30-24)18-26(35)25(16-22-11-8-7-9-12-22)32-29(36)28(20(2)3)31-21(4)34/h7-9,11-14,17,19-20,25-26,28,35H,5-6,10,15-16,18H2,1-4H3,(H,31,34)(H,32,36)/t25-,26+,28-/m0/s1
InChIKey: KSHUKVXBNWNYNR-REUBFRLUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
CACTVS 3.341CCCCCN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
CACTVS 3.341CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.5.0CCCCC[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
ACDLabs 10.04O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCCCC)S(=O)(=O)c2ccc3ncsc3c2)C(C)C)C
Name:N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE
ChEMBL: CHEMBL514810
ZINC: ZINC000016052449
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)(download the PDF file).
  • 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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