BioLiP

PDB

BioLiP

PDB CCD ID:

7C0

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl N O3

InChI:

InChI=1S/C13H18ClNO3/c14-11-6-4-5-10(9-11)12(18-13(16)17)7-2-1-3-8-15/h4-6,9,12H,1-3,7-8,15H2,(H,16,17)/t12-/m0/s1

InChIKey:

DQQXROXESDJIDM-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OC(CCCCCN)c1cc(ccc1)Cl)O
CACTVS 3.385	NCCCCC[C@H](OC(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)[C@H](CCCCCN)OC(=O)O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)C(CCCCCN)OC(=O)O
CACTVS 3.385	NCCCCC[CH](OC(O)=O)c1cccc(Cl)c1

Name:

(1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate

ZINC:

ZINC000584905361

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).