166

6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

Created:	1999-07-08
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where 166 is covalently linked to polymer or other heterogen groups

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	3
Bond Count	56
Aromatic Bond Count	13

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
Synonyms	GR166081
Systematic Name (OpenEye OEToolkits)	(2R)-7-amino-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-imino-heptanoic acid
Formula	C₂₂ H₂₆ N₂ O₄
Molecular Weight	382.453
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(C2c1cc(ccc1CC2O)c3ccc(O)cc3)CCCCC(=[N@H])N
SMILES	CACTVS	3.341	NC(=N)CCCC[CH]([CH]1[CH](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc3c(c2)C(C(C3)O)C(CCCCC(=N)N)C(=O)O)O
Canonical SMILES	CACTVS	3.341	NC(=N)CCCC[C@H]([C@@H]1[C@@H](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc3c(c2)[C@@H]([C@H](C3)O)[C@@H](CCCCC(=N)N)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
InChIKey	InChI	1.03	ZSRRBAKATXAISL-LMNJBCLMSA-N

Drug Info: DrugBank

DrugBank ID	DB06865
Name	6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
Groups	experimental
Synonyms	6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prothrombin	MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682