BioLiP

PDB

BioLiP

PDB CCD ID:

J13

Number of entries in BioLiP:

Chemical formula:

C15 H26 N4 O7

InChI:

InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1

InChIKey:

BTDXZNFDEBZDRR-KTEZLCCFSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-]
OpenEye OEToolkits 1.7.6	C(CCCC(=O)NC1C(C(C(C(C1O)O)O)O)C(=O)O)CCCN=[N+]=[N-]
OpenEye OEToolkits 1.7.6	C(CCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O)CCCN=[N+]=[N-]
CACTVS 3.385	O[CH]1[CH](O)[CH](O)[CH]([CH](NC(=O)CCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
CACTVS 3.385	O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O

Name:

(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate

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).