BioLiP

PDB

BioLiP

PDB CCD ID:

PCS

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N O

InChI:

InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1

InChIKey:

CNNSBPMDYXZFTQ-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	ClCC(=O)C(N)Cc1ccccc1
CACTVS 3.341	N[CH](Cc1ccccc1)C(=O)CCl
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(C(=O)CCl)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H](C(=O)CCl)N
CACTVS 3.341	N[C@@H](Cc1ccccc1)C(=O)CCl

Name:

PHENYLALANYLMETHYLCHLORIDE

DrugBank:

DB08374

ZINC:

ZINC000002504633

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).