BioLiP

PDB

BioLiP

PDB CCD ID:

DO3

Number of entries in BioLiP:

Chemical formula:

C17 H32 N4 O7

InChI:

InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1

InChIKey:

IQUHNCOJRJBMSU-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
ACDLabs 10.04	O=C(O)CN1CCN(CCN(CCN(CC(O)C)CC1)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
OpenEye OEToolkits 1.5.0	C[C@H](CN1CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
CACTVS 3.341	C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O

Name:

10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID

ZINC:

ZINC000022016976

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).