BioLiP

PDB

BioLiP

PDB CCD ID:

AHT

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O2

InChI:

InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1

InChIKey:

VTBBVHAOBBELOH-KOLCDFICSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](O)CC[CH](N)Cc1ccc(O)cc1
CACTVS 3.370	N[C@@H](O)CC[C@@H](N)Cc1ccc(O)cc1
ACDLabs 12.01	Oc1ccc(cc1)CC(N)CCC(O)N
OpenEye OEToolkits 1.7.0	c1cc(ccc1CC(CCC(N)O)N)O
OpenEye OEToolkits 1.7.0	c1cc(ccc1C[C@@H](CCC(N)O)N)O

Name:

4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL

DrugBank:

DB07353

ZINC:

ZINC000034930550

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).