BioLiP

PDB

BioLiP

PDB CCD ID:

A1I03

Number of entries in BioLiP:

Chemical formula:

C15 H21 N5 O3

InChI:

InChI=1S/C15H21N5O3/c1-11(20-7-3-4-8-20)13(21)16-9-15(2,23)10-17-14(22)12-5-6-18-19-12/h3-8,11,23H,9-10H2,1-2H3,(H,16,21)(H,17,22)(H,18,19)/t11-,15-/m0/s1

InChIKey:

HVZURVFJLUBVNS-NHYWBVRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)NC[C@@](C)(CNC(=O)c1cc[nH]n1)O)n2cccc2
OpenEye OEToolkits 2.0.7	CC(C(=O)NCC(C)(CNC(=O)c1cc[nH]n1)O)n2cccc2
CACTVS 3.385	C[CH](n1cccc1)C(=O)NC[C](C)(O)CNC(=O)c2cc[nH]n2
CACTVS 3.385	C[C@H](n1cccc1)C(=O)NC[C@](C)(O)CNC(=O)c2cc[nH]n2

Name:

~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide

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).