BioLiP

PDB

BioLiP

PDB CCD ID:

A1IOR

Number of entries in BioLiP:

Chemical formula:

C16 H26 N4 O3

InChI:

InChI=1S/C16H26N4O3/c1-11(2)8-13(21)15(23)18-10-16(5-3-6-16)9-17-14(22)12-4-7-19-20-12/h4,7,11,13,21H,3,5-6,8-10H2,1-2H3,(H,17,22)(H,18,23)(H,19,20)/t13-/m0/s1

InChIKey:

KRVZBIVUDPLYIR-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2)O
CACTVS 3.385	CC(C)C[C@H](O)C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2)O
CACTVS 3.385	CC(C)C[CH](O)C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2

Name:

~{N}-[[1-[[[(2~{S})-4-methyl-2-oxidanyl-pentanoyl]amino]methyl]cyclobutyl]methyl]-1~{H}-pyrazole-3-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).