BioLiP

PDB

BioLiP

PDB CCD ID:

CTL

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O

InChI:

InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1

InChIKey:

IIMSEFZOOYSTDO-VHSXEESVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH]1CCc2ccccc2[CH]1O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)CCC(C2O)N
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)CC[C@@H]([C@@H]2O)N
CACTVS 3.341	N[C@H]1CCc2ccccc2[C@H]1O
ACDLabs 10.04	OC2c1ccccc1CCC2N

Name:

CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL;
CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE;
CIS-(1R,2S)-2-AMINO-1-TETRALOL

ChEMBL:

CHEMBL46085

DrugBank:

DB07597

ZINC:

ZINC000008699421

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).