BioLiP

PDB

BioLiP

PDB CCD ID:

45W

Number of entries in BioLiP:

Chemical formula:

C7 H9 N O3

InChI:

InChI=1S/C7H9NO3/c1-2-11-5-3-6(7(9)10)8-4-5/h1,5-6,8H,3-4H2,(H,9,10)/t5-,6+/m0/s1

InChIKey:

SJLMKEOAQSEVOM-NTSWFWBYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C#CO[C@H]1C[C@@H](NC1)C(=O)O
CACTVS 3.385	OC(=O)[C@H]1C[C@@H](CN1)OC#C
ACDLabs 12.01	O=C(O)C1NCC(OC#C)C1
OpenEye OEToolkits 1.9.2	C#COC1CC(NC1)C(=O)O
CACTVS 3.385	OC(=O)[CH]1C[CH](CN1)OC#C

Name:

(4S)-4-(ethynyloxy)-D-proline

ZINC:

ZINC000263621042

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).