BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1O

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O

InChI:

InChI=1S/C16H16N4O/c1-3-14(17-9-8-12-10-21-11-18-12)16-13-6-4-5-7-15(13)20(2)19-16/h1,4-7,10-11,14,17H,8-9H2,2H3

InChIKey:

MQYDMMMAXHURPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)[C@H](C#C)NCCc3cocn3
CACTVS 3.385	Cn1nc([CH](NCCc2cocn2)C#C)c3ccccc13
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)C(C#C)NCCc3cocn3
CACTVS 3.385	Cn1nc([C@H](NCCc2cocn2)C#C)c3ccccc13
ACDLabs 14.52	Cn1nc(C(NCCc2cocn2)C#C)c2ccccc21

Name:

(1R)-1-(1-methyl-1H-indazol-3-yl)-N-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-amine

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).