BioLiP

PDB

BioLiP

PDB CCD ID:

ADH

Number of entries in BioLiP:

Chemical formula:

C7 H13 N O3

InChI:

InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1

InChIKey:

BMZJPVSGERKRHP-ACZMJKKPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@H]1C=C(CO)C[C@H](O)[C@H]1O
CACTVS 3.341	N[CH]1C=C(CO)C[CH](O)[CH]1O
ACDLabs 10.04	OC1CC(=CC(N)C1O)CO
OpenEye OEToolkits 1.5.0	C1C(C(C(C=C1CO)N)O)O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O

Name:

1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE

DrugBank:

DB01789

ZINC:

ZINC000033821184

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).