BioLiP

PDB

BioLiP

PDB CCD ID:

UXB

Number of entries in BioLiP:

Chemical formula:

C9 H12 Cl N O

InChI:

InChI=1S/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2/t9-/m0/s1

InChIKey:

YQMOQQKIRFWPQL-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CCO)c1cccc(Cl)c1
ACDLabs 12.01	NC(CCO)c1cc(Cl)ccc1
CACTVS 3.385	N[CH](CCO)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)[C@H](CCO)N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)C(CCO)N

Name:

(3S)-3-amino-3-(3-chlorophenyl)propan-1-ol

ZINC:

ZINC000004089510

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).