BioLiP

PDB

BioLiP

PDB CCD ID:

6VU

Number of entries in BioLiP:

Chemical formula:

C27 H41 N5 O4

InChI:

InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1

InChIKey:

RHIBAIKQWJNESW-YADHBBJMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC
CACTVS 3.385	COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
CACTVS 3.385	COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.5	CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC

Name:

1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide

ChEMBL:

CHEMBL3990145

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).