BioLiP

PDB

BioLiP

PDB CCD ID:

VA8

Number of entries in BioLiP:

Chemical formula:

C33 H42 N8 O2

InChI:

InChI=1S/C33H42N8O2/c1-32(2)12-15-40(16-13-32)19-24-7-9-25(10-8-24)31(42)35-20-33(43)11-4-14-41(21-33)29-17-28(37-23-38-29)34-18-26-5-3-6-27-30(26)39-22-36-27/h3,5-10,17,22-23,43H,4,11-16,18-21H2,1-2H3,(H,35,42)(H,36,39)(H,34,37,38)/t33-/m1/s1

InChIKey:

IASLOXMPEUOUSU-MGBGTMOVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4
CACTVS 3.385	CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5cccc6c5[nH]cn6)O)C
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5cccc6c5[nH]cn6)O)C

Name:

~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide

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).