English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

DO3

Summary

Name:	10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID
Formula:	C17 H32 N4 O7
Formal charge:	0
Formula weight:	404.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2,2',2''-{10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid
OpenEye OEToolkits	1.5.0	2-[(1S,7R)-4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CN1CCN(CCN(CCN(CC(O)C)CC1)CC(=O)O)CC(=O)O
SMILES_CANONICAL	CACTVS	3.341	C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
SMILES	CACTVS	3.341	C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H](CN1CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
InChI	InChI	1.03	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	InChI	1.03	IQUHNCOJRJBMSU-CQSZACIVSA-N

219869

PDB entries from 2024-05-15

PDB statistics

PDBj update info

Contact PDBj

numon