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BioLiP Library

PDB CCD ID: L1A
Number of entries in BioLiP: 2
Chemical formula: C33 H50 N6 O7 S2
InChI: InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1
InChIKey: NZCOCZHRRKSGSQ-LUFJSDQJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@@H]([C@@H](C[C@@H]1CCC=CC1)NC(=O)[C@H](Cc2csc(n2)N)NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)N4CCOCC4)O)O
ACDLabs 10.04O=S(=O)(N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)CC(C(C(CC1CCC=CC1)NC(=O)C(Cc2csc(n2)N)NC(=O)C(Cc3ccccc3)NS(=O)(=O)N4CCOCC4)O)O
CACTVS 3.341CC(C)C[CH](O)[CH](O)[CH](C[CH]1CCC=CC1)NC(=O)[CH](Cc2csc(N)n2)NC(=O)[CH](Cc3ccccc3)N[S](=O)(=O)N4CCOCC4
CACTVS 3.341CC(C)C[C@H](O)[C@H](O)[C@@H](C[C@@H]1CCC=CC1)NC(=O)[C@H](Cc2csc(N)n2)NC(=O)[C@H](Cc3ccccc3)N[S](=O)(=O)N4CCOCC4
Name:N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
ZINC: ZINC000024801066
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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