BioLiP

PDB

BioLiP

PDB CCD ID:

A1IIM

Number of entries in BioLiP:

Chemical formula:

C26 H35 N9 O

InChI:

InChI=1S/C26H35N9O/c1-19(35-18-24(30-31-35)23-15-27-16-25(29-23)32-9-2-3-10-32)34-12-8-22(13-26(34)36)33-11-4-5-21(17-33)28-14-20-6-7-20/h8,12-13,15-16,18-21,28H,2-7,9-11,14,17H2,1H3/t19-,21-/m1/s1

InChIKey:

XAKADZHTXYWSEG-TZIWHRDSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCCC(C5)NCC6CC6
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@@H](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@H](C5)NCC6CC6
CACTVS 3.385	C[CH](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[CH](C5)NCC6CC6

Name:

4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one

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).