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BioLiP

PDB CCD ID: D43
Number of entries in BioLiP: 4
Chemical formula: C19 H26 N2 O3
InChI: InChI=1S/C19H26N2O3/c1-12(2)15-19(10-11-21(15)17(23)24-18(3,4)5)13-8-6-7-9-14(13)20-16(19)22/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-,19-/m0/s1
InChIKey: PENVAQPGQMBKCU-KXBFYZLASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2=O
OpenEye OEToolkits 2.0.7CC(C)[C@H]1[C@]2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2=O
CACTVS 3.385CC(C)[CH]1N(CC[C]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
CACTVS 3.385CC(C)[C@@H]1N(CC[C@@]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
Name:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
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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