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BioLiP Library

PDB CCD ID: D3R
Number of entries in BioLiP: 4
Chemical formula: C30 H32 N2 O6 S
InChI: InChI=1S/C30H32N2O6S/c1-29(2,3)38-28(35)32-15-14-30(23-10-5-6-11-24(23)31-27(30)34)26(32)21-9-7-8-19(16-21)20-12-13-22(18-33)25(17-20)39(4,36)37/h5-13,16-17,26,33H,14-15,18H2,1-4H3,(H,31,34)/t26-,30-/m1/s1
InChIKey: WCOXMLFEWOILDZ-PDDLMNHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCC2(C1c3cccc(c3)c4ccc(c(c4)S(=O)(=O)C)CO)c5ccccc5NC2=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CC[C@]2([C@H]1c3cccc(c3)c4ccc(c(c4)S(=O)(=O)C)CO)c5ccccc5NC2=O
CACTVS 3.385CC(C)(C)OC(=O)N1CC[C]2([CH]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25
CACTVS 3.385CC(C)(C)OC(=O)N1CC[C@@]2([C@H]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25
Name:~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
ChEMBL: CHEMBL4756418
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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