BioLiP

PDB

BioLiP

PDB CCD ID:

4V0

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O2

InChI:

InChI=1S/C9H12N2O2/c10-8(9(12)13)6-7-2-1-4-11-5-3-7/h2-5,8H,1,6,10H2,(H,12,13)/t8-/m0/s1

InChIKey:

UDFHRGHCEQBZDX-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CC1=CCC=NC=C1)C(O)=O
CACTVS 3.385	N[CH](CC1=CCC=NC=C1)C(O)=O
ACDLabs 12.01	NC(C(=O)O)CC1=CCC=NC=C1
OpenEye OEToolkits 1.9.2	C1C=C(C=CN=C1)CC(C(=O)O)N
OpenEye OEToolkits 1.9.2	C1C=C(C=CN=C1)C[C@@H](C(=O)O)N

Name:

3-(3H-azepin-5-yl)-L-alanine

ZINC:

ZINC000584905162

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).