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Summary Geometry Related PDB entries

3VZ

Summary

Name:	{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
Formula:	C26 H27 N3 O2
Formal charge:	0
Formula weight:	413.511 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
OpenEye OEToolkits	1.9.2	2-[6-[3,5-bis(azanyl)phenyl]-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc2c1ccc(cc1n(c2)Cc3ccc(cc3)C(C)C)c4cc(N)cc(N)c4
InChI	InChI	1.03	InChI=1S/C26H27N3O2/c1-16(2)18-5-3-17(4-6-18)14-29-15-21(12-26(30)31)24-8-7-19(11-25(24)29)20-9-22(27)13-23(28)10-20/h3-11,13,15-16H,12,14,27-28H2,1-2H3,(H,30,31)
InChIKey	InChI	1.03	VQXYFFBYBKESTK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1
SMILES	CACTVS	3.385	CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O
SMILES	OpenEye OEToolkits	1.9.2	CC(C)c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O

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