BioLiP

PDB

BioLiP

PDB CCD ID:

V8T

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O

InChI:

InChI=1S/C11H17NO/c1-8(2)13-11-6-4-10(5-7-11)9(3)12/h4-9H,12H2,1-3H3/t9-/m1/s1

InChIKey:

QDLPHPPYMUBDRB-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(cc1)C(C)N
OpenEye OEToolkits 2.0.7	C[C@H](c1ccc(cc1)OC(C)C)N
CACTVS 3.385	CC(C)Oc1ccc(cc1)[CH](C)N
CACTVS 3.385	CC(C)Oc1ccc(cc1)[C@@H](C)N

Name:

(1R)-1-{4-[(propan-2-yl)oxy]phenyl}ethan-1-amine

ZINC:

ZINC000004992623

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).