BioLiP

PDB

BioLiP

PDB CCD ID:

N9A

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O4

InChI:

InChI=1S/C15H21N3O4/c1-2-9-4-3-5-10(6-9)18-11(7-12(16)14(19)20)8-13(17-18)15(21)22/h3-6,11-13,17H,2,7-8,16H2,1H3,(H,19,20)(H,21,22)/t11-,12+,13-/m0/s1

InChIKey:

LCLMUHPMEPOVIB-XQQFMLRXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cccc(c1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
CACTVS 3.385	CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O
ACDLabs 12.01	C(O)(C(CC1CC(C(=O)O)NN1c2cc(CC)ccc2)N)=O
OpenEye OEToolkits 2.0.7	CCc1cccc(c1)N2[C@H](C[C@H](N2)C(=O)O)C[C@H](C(=O)O)N
CACTVS 3.385	CCc1cccc(c1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O

Name:

(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid

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).