BioLiP

PDB

BioLiP

PDB CCD ID:

UEW

Number of entries in BioLiP:

Chemical formula:

C34 H44 N6 O2

InChI:

InChI=1S/C34H44N6O2/c1-25(2)31-33(14-6-15-33)22-40(31)20-27-10-12-28(13-11-27)32(41)36-21-34(42)16-7-17-39(23-34)30-18-29(37-24-38-30)35-19-26-8-4-3-5-9-26/h3-5,8-13,18,24-25,31,42H,6-7,14-17,19-23H2,1-2H3,(H,36,41)(H,35,37,38)/t31-,34+/m0/s1

InChIKey:

HVTLFMVGWJQMMA-AFPLUKJUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(cc3)C(=O)NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O
CACTVS 3.385	CC(C)[CH]1N(Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
CACTVS 3.385	CC(C)[C@@H]1N(Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
OpenEye OEToolkits 2.0.7	CC(C)C1C2(CCC2)CN1Cc3ccc(cc3)C(=O)NCC4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O

Name:

N-(((R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-(((S)-1-isopropyl-2-azaspiro[3.3]heptan-2-yl)methyl)benzamide;
~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-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).