BioLiP

PDB

BioLiP

PDB CCD ID:

IAM

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O2

InChI:

InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1

InChIKey:

RXWNCPQKMXQDHN-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)NCc1ccc(cc1)CC(C(=O)O)N
CACTVS 3.341	CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1
ACDLabs 10.04	O=C(O)C(N)Cc1ccc(cc1)CNC(C)C
OpenEye OEToolkits 1.5.0	CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N
CACTVS 3.341	CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1

Name:

4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE

DrugBank:

DB04292

ZINC:

ZINC000012504274

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).