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BioLiP

PDB CCD ID: G61
Number of entries in BioLiP: 2
Chemical formula: C34 H46 N2 O8 S
InChI: InChI=1S/C34H46N2O8S/c1-23(2)21-36(45(39,40)30-14-12-27(41-6)13-15-30)22-32(37)31(35-33(38)44-34(3,4)5)17-24-10-9-11-25(16-24)26-18-28(42-7)20-29(19-26)43-8/h9-16,18-20,23,31-32,37H,17,21-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1
InChIKey: AHYAGCXJMLLYGM-AJQTZOPKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C
ACDLabs 12.01O(C)c1ccc(cc1)S(=O)(=O)N(CC(C(Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)(C)C)O)CC(C)C
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC
Name:tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
ChEMBL: CHEMBL3581673
ZINC: ZINC000263620235
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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