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BioLiP

PDB CCD ID: 23I
Number of entries in BioLiP: 4
Chemical formula: C36 H55 N5 O7 S
InChI: InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
InChIKey: BJOCXJJVELLFKM-LLWRDSBASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)[N@@](C)S(=O)(=O)C)C(=O)N[C@H](C)c2ccccc2
CACTVS 3.341CC(C)C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](C)c2ccccc2)N(C)[S](C)(=O)=O)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)N(C)S(=O)(=O)C)C(=O)NC(C)c2ccccc2
CACTVS 3.341CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c2ccccc2)N(C)[S](C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
ACDLabs 10.04O=S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccccc2)C)C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C)C)C(C)C)C)C)C
Name:N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
ChEMBL: CHEMBL387771
ZINC: ZINC000024819086
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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