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BioLiP

PDB CCD ID: 3JJ
Number of entries in BioLiP: 4
Chemical formula: C30 H43 N5 O5 S
InChI: InChI=1S/C30H43N5O5S/c1-17-23(41-16-32-17)20-11-9-19(10-12-20)14-31-26(38)22-13-21(37)15-35(22)28(40)25(30(6,7)8)34-27(39)24(29(3,4)5)33-18(2)36/h9-12,16,21-22,24-25,37H,13-15H2,1-8H3,(H,31,38)(H,33,36)(H,34,39)/t21-,22+,24-,25-/m1/s1
InChIKey: BSMNRBWKVZRMBK-PEISPCAHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C)O
CACTVS 3.385CC(=O)N[CH](C(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C)C(C)(C)C
CACTVS 3.385CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)C)O
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C(C)(C)C)C
Name:N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
ChEMBL: CHEMBL3344089
ZINC: ZINC000098208450
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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