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BioLiP

PDB CCD ID: 7AW
Number of entries in BioLiP: 4
Chemical formula: C33 H48 N6 O4 S2
InChI: InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
InChIKey: SMWGYCRIYRMWHW-HFASVGIHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC(CCC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3
CACTVS 3.370CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3
ACDLabs 12.01O=C(OCc1scnc1)NC(CCC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)Cc3ccccc3
CACTVS 3.370CCC[CH](CC[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3
OpenEye OEToolkits 1.7.6CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3
Name:N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
ChEMBL: CHEMBL3114717
ZINC: ZINC000098208570
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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