BioLiP

PDB

BioLiP

PDB CCD ID:

A1IVX

Number of entries in BioLiP:

Chemical formula:

C18 H31 N3 O5

InChI:

InChI=1S/C18H31N3O5/c1-5-8-14(23)21-15-12(18(24)25)9-13(19)16(20-10(4)22)17(15)26-11(6-2)7-3/h9,11,13,15-17H,5-8,19H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15+,16+,17+/m0/s1

InChIKey:

ZAHHUKWVCWBVLE-RKTXRCNFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC(=O)NC1C(C(C(C=C1C(=O)O)N)NC(=O)C)OC(CC)CC
CACTVS 3.385	CCCC(=O)N[C@H]1[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C=C1C(O)=O
CACTVS 3.385	CCCC(=O)N[CH]1[CH](OC(CC)CC)[CH](NC(C)=O)[CH](N)C=C1C(O)=O
OpenEye OEToolkits 2.0.7	CCCC(=O)N[C@H]1[C@H]([C@@H]([C@H](C=C1C(=O)O)N)NC(=O)C)OC(CC)CC

Name:

(3~{S},4~{R},5~{R},6~{R})-4-acetamido-3-azanyl-6-(butanoylamino)-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid

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).