BioLiP

PDB

BioLiP

PDB CCD ID:

7EK

Number of entries in BioLiP:

Chemical formula:

C28 H42 N6 O4

InChI:

InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1

InChIKey:

SEGBKNMSWABOBA-VWNXMTODSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC
OpenEye OEToolkits 2.0.6	CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC
CACTVS 3.385	COCCCCc1n(nnc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)c4ccccc4
CACTVS 3.385	COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4
ACDLabs 12.01	C(COC)CCc3c(C(N(CC(C)C)C2CNCC(C(N1CCOCC1)=O)C2)=O)nnn3c4ccccc4

Name:

5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

ChEMBL:

CHEMBL4129081

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).