BioLiP

PDB

BioLiP

PDB CCD ID:

BB1

Number of entries in BioLiP:

Chemical formula:

C16 H31 N3 O4

InChI:

InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1

InChIKey:

AVDLWYHBABSSHC-CHWSQXEVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C
CACTVS 3.341	CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0	CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
ACDLabs 10.04	O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C
OpenEye OEToolkits 1.5.0	CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C

Name:

2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE;
BB-3497

ChEMBL:

CHEMBL431210

DrugBank:

DB04368

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).