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BioLiP

PDB CCD ID: 6NV
Number of entries in BioLiP: 16
Chemical formula: C36 H43 N3 O6
InChI: InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24-,31+,32+,33+/m1/s1
InChIKey: RLIQDSPMEVUJOV-YRIWBWMDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1
OpenEye OEToolkits 2.0.5CC1=C2C=CCC=C2C=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)CO)O
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1
OpenEye OEToolkits 2.0.5CC1=C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O
Name:~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide
ZINC: ZINC000584904837
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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