BioLiP

PDB

BioLiP

PDB CCD ID:

AJT

Number of entries in BioLiP:

Chemical formula:

C25 H31 N7 O3

InChI:

InChI=1S/C25H31N7O3/c33-23(20-6-3-9-26-20)29-18-7-12-32(13-8-18)25(35)31-22-21(27-10-11-28-22)24(34)30-19-14-16-4-1-2-5-17(16)15-19/h1-2,4-5,10-11,18-20,26H,3,6-9,12-15H2,(H,29,33)(H,30,34)(H,28,31,35)/t20-/m0/s1

InChIKey:

ZDFMGZGZVIOGCH-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC(=O)C5CCCN5
CACTVS 3.385	O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
CACTVS 3.385	O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC(=O)[C@@H]5CCCN5

Name:

~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-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).