BioLiP

PDB

BioLiP

PDB CCD ID:

45F

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O3

InChI:

InChI=1S/C8H11NO3/c1-2-3-12-6-4-7(8(10)11)9-5-6/h1,6-7,9H,3-5H2,(H,10,11)/t6-,7-/m0/s1

InChIKey:

ZXFXGGZFTHVWKF-BQBZGAKWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C#CCOC1CC(NC1)C(=O)O
OpenEye OEToolkits 1.9.2	C#CCO[C@H]1C[C@H](NC1)C(=O)O
CACTVS 3.385	OC(=O)[CH]1C[CH](CN1)OCC#C
CACTVS 3.385	OC(=O)[C@@H]1C[C@@H](CN1)OCC#C
ACDLabs 12.01	O=C(O)C1NCC(OCC#C)C1

Name:

(4S)-4-(prop-2-yn-1-yloxy)-L-proline

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).