BioLiP

PDB

BioLiP

PDB CCD ID:

A1ICC

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O3

InChI:

InChI=1S/C15H15N3O3/c19-14(18-10-7-12(15(20)21)17-8-10)13-11-4-2-1-3-9(11)5-6-16-13/h1-6,10,12,17H,7-8H2,(H,18,19)(H,20,21)/t10-,12-/m0/s1

InChIKey:

YSZQDCGERCFDSB-JQWIXIFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ccnc2C(=O)N[C@H]3C[C@H](NC3)C(=O)O
CACTVS 3.385	OC(=O)[CH]1C[CH](CN1)NC(=O)c2nccc3ccccc23
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ccnc2C(=O)NC3CC(NC3)C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1C[C@@H](CN1)NC(=O)c2nccc3ccccc23

Name:

(2S,4S)-4-(isoquinolin-1-ylcarbonylamino)pyrrolidine-2-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).