BioLiP

PDB

BioLiP

PDB CCD ID:

GOZ

Number of entries in BioLiP:

Chemical formula:

C20 H26 N6 O2

InChI:

InChI=1S/C20H26N6O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25)/t15-,16+/m1/s1

InChIKey:

ULOXRVUIRNGIOC-CVEARBPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(N)nc(N)c3
CACTVS 3.385	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(N)nc(N)c3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc(nc(c3)N)N)N
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc(nc(c3)N)N)N

Name:

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL4596292

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).