BioLiP

PDB

BioLiP

PDB CCD ID:

AYC

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O4

InChI:

InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m1/s1

InChIKey:

QSRUAKBTZTXXLM-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[CH](NC(C)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1	CC(C(=O)CCC(=O)O)NC(=O)C
CACTVS 3.352	C[C@@H](NC(C)=O)C(=O)CCC(O)=O
ACDLabs 10.04	O=C(C(NC(=O)C)C)CCC(=O)O
OpenEye OEToolkits 1.6.1	C[C@H](C(=O)CCC(=O)O)NC(=O)C

Name:

ALAREMYCIN 2;
(5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID

ChEMBL:

CHEMBL1231117

ZINC:

ZINC000058626709

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).