SEQ2FUN

BioLiP

PDB CCD ID: GA5
Number of entries in BioLiP: 2
Chemical formula: C37 H49 N3 O8 S
InChI: InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1
InChIKey: CBAMANYQGALFBH-ALMGMPQLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@@H](CC[C@@H]3O)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4[C@@H](O)CC[C@@H](NC(=O)OC(C)(C)C)c4c3
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCC3O)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4[CH](O)CC[CH](NC(=O)OC(C)(C)C)c4c3
ACDLabs 12.01O(C)c1ccc(cc1)S(=O)(N(CC(O)C(NC(c3ccc2C(O)CCC(c2c3)NC(=O)OC(C)(C)C)=O)Cc4ccccc4)CC(C)C)=O
Name:tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
ChEMBL: CHEMBL4444545
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).