BioLiP

PDB

BioLiP

PDB CCD ID:

1N4

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O3

InChI:

InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)/t6-/m1/s1

InChIKey:

SSPXLOGHCJIQFQ-ZCFIWIBFSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(c1c(cnn1O)CCC)N
OpenEye OEToolkits 1.7.6	CCCc1cnn(c1C(C(=O)O)N)O
CACTVS 3.370	CCCc1cnn(O)c1[CH](N)C(O)=O
CACTVS 3.370	CCCc1cnn(O)c1[C@@H](N)C(O)=O
OpenEye OEToolkits 1.7.6	CCCc1cnn(c1[C@H](C(=O)O)N)O

Name:

(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid

ChEMBL:

CHEMBL444979

ZINC:

ZINC000040829533

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).