BioLiP

PDB

BioLiP

PDB CCD ID:

24M

Number of entries in BioLiP:

Chemical formula:

C12 H23 N O3

InChI:

InChI=1S/C12H23NO3/c1-7(2)6-10(13)11(14)8-4-3-5-9(8)12(15)16/h7-11,14H,3-6,13H2,1-2H3,(H,15,16)/t8-,9-,10+,11+/m1/s1

InChIKey:

YPQLLEPHYDICGQ-ZNSHCXBVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)C[CH](N)[CH](O)[CH]1CCC[CH]1C(O)=O
OpenEye OEToolkits 1.7.0	CC(C)CC(C(C1CCCC1C(=O)O)O)N
OpenEye OEToolkits 1.7.0	CC(C)C[C@@H]([C@H]([C@@H]1CCC[C@H]1C(=O)O)O)N
CACTVS 3.370	CC(C)C[C@H](N)[C@@H](O)[C@@H]1CCC[C@H]1C(O)=O
ACDLabs 12.01	O=C(O)C1CCCC1C(O)C(N)CC(C)C

Name:

(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyclopentanecarboxylic acid

ZINC:

ZINC000098208090

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).