BioLiP

PDB

BioLiP

PDB CCD ID:

R0E

Number of entries in BioLiP:

Chemical formula:

C14 H22 N2 O3

InChI:

InChI=1S/C14H22N2O3/c1-9(2)7-11-4-3-10-5-6-15-13(10)14(19)16(11)8-12(17)18/h3-4,9-11,13,15H,5-8H2,1-2H3,(H,17,18)/t10-,11-,13-/m0/s1

InChIKey:

NOUQCZCUPJZTJH-GVXVVHGQSA-N

SMILES:

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

Name:

ProM-17;
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]ethanoic acid

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).