BioLiP

PDB

BioLiP

PDB CCD ID:

JQ0

Number of entries in BioLiP:

Chemical formula:

C15 H24 N2 O3

InChI:

InChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1

InChIKey:

KCQUGXKVGPVKPA-OBJOEFQTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(=O)OC
CACTVS 3.385	COC(=O)CN1[CH](CC(C)C)C=C[CH]2CCN[CH]2C1=O
OpenEye OEToolkits 2.0.7	CC(C)CC1C=CC2CCNC2C(=O)N1CC(=O)OC
CACTVS 3.385	COC(=O)CN1[C@H](CC(C)C)C=C[C@H]2CCN[C@@H]2C1=O

Name:

methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate

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).