BioLiP

PDB

BioLiP

PDB CCD ID:

720

Number of entries in BioLiP:

Chemical formula:

C12 H21 N3 O2

InChI:

InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1

InChIKey:

OTDGPKRCQXSTPV-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
ACDLabs 10.04	O=C(O)C(Cc1ncn(c1)CCC)CCCN
OpenEye OEToolkits 1.5.0	CCCn1cc(nc1)CC(CCCN)C(=O)O
OpenEye OEToolkits 1.5.0	CCCn1cc(nc1)C[C@H](CCCN)C(=O)O
CACTVS 3.341	CCCn1cnc(C[CH](CCCN)C(O)=O)c1

Name:

(2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID

ChEMBL:

CHEMBL398110

DrugBank:

DB12099

ZINC:

ZINC000001910640

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).