BioLiP

PDB

BioLiP

PDB CCD ID:

D74

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O2

InChI:

InChI=1S/C12H17NO2/c1-7-3-2-4-8(5-7)9-6-10(14)12(15)11(9)13/h2-5,9-12,14-15H,6,13H2,1H3/t9-,10-,11-,12-/m1/s1

InChIKey:

XKVIKQNAZKXWES-DDHJBXDOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(c1)[CH]2C[CH](O)[CH](O)[CH]2N
OpenEye OEToolkits 2.0.6	Cc1cccc(c1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)O
ACDLabs 12.01	c2c(C1C(C(C(C1)O)O)N)cc(cc2)C
OpenEye OEToolkits 2.0.6	Cc1cccc(c1)C2CC(C(C2N)O)O
CACTVS 3.385	Cc1cccc(c1)[C@H]2C[C@@H](O)[C@@H](O)[C@@H]2N

Name:

(1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol

ZINC:

ZINC000078931317

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).