BioLiP

PDB

BioLiP

PDB CCD ID:

D43

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C1C2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2=O
OpenEye OEToolkits 2.0.7	CC(C)[C@H]1[C@]2(CCN1C(=O)OC(C)(C)C)c3ccccc3NC2=O
CACTVS 3.385	CC(C)[CH]1N(CC[C]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
CACTVS 3.385	CC(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, 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).