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Summary Geometry Related PDB entries

I79

Summary

Name:	{1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-(3,5-diaminophenyl)-1H-indol-3-yl}acetic acid
Formula:	C26 H22 Cl N3 O2 S
Formal charge:	0
Formula weight:	475.99 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-(3,5-diaminophenyl)-1H-indol-3-yl}acetic acid
OpenEye OEToolkits	1.7.2	2-[6-[3,5-bis(azanyl)phenyl]-1-[(5-chloranyl-2-methyl-1-benzothiophen-3-yl)methyl]indol-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc3c2ccc(c1cc(N)cc(N)c1)cc2n(c3)Cc4c5cc(Cl)ccc5sc4C
SMILES_CANONICAL	CACTVS	3.370	Cc1sc2ccc(Cl)cc2c1Cn3cc(CC(O)=O)c4ccc(cc34)c5cc(N)cc(N)c5
SMILES	CACTVS	3.370	Cc1sc2ccc(Cl)cc2c1Cn3cc(CC(O)=O)c4ccc(cc34)c5cc(N)cc(N)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1c(c2cc(ccc2s1)Cl)Cn3cc(c4c3cc(cc4)c5cc(cc(c5)N)N)CC(=O)O
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c2cc(ccc2s1)Cl)Cn3cc(c4c3cc(cc4)c5cc(cc(c5)N)N)CC(=O)O
InChI	InChI	1.03	InChI=1S/C26H22ClN3O2S/c1-14-23(22-10-18(27)3-5-25(22)33-14)13-30-12-17(9-26(31)32)21-4-2-15(8-24(21)30)16-6-19(28)11-20(29)7-16/h2-8,10-12H,9,13,28-29H2,1H3,(H,31,32)
InChIKey	InChI	1.03	PFDAXQGFXBAMGF-UHFFFAOYSA-N

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