3IB

3-INDOLEBUTYRIC ACID

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

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3 entries where 3IB is found as a standalone ligand1 entries where 3IB is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	10

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Chemical Component Summary
Name	3-INDOLEBUTYRIC ACID
Systematic Name (OpenEye OEToolkits)	4-(1H-indol-3-yl)butanoic acid
Formula	C₁₂ H₁₃ N O₂
Molecular Weight	203.237
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCCc2c1ccccc1nc2
SMILES	CACTVS	3.341	OC(=O)CCCc1c[nH]c2ccccc12
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)CCCc1c[nH]c2ccccc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
InChI	InChI	1.03	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
InChIKey	InChI	1.03	JTEDVYBZBROSJT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02740
Name	3-Indolebutyric Acid
Groups	experimental
Synonyms	3-Indolebutyric Acid
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	133-32-4

Drug Targets

Name	Target Sequence	Pharmacological Action
Beta-2-microglobulin	MSRSVALAVLALLSLSGLEAIQRTPKIQVYSRHPAENGKSNFLNCYVSGF...	unknown
T-cell receptor alpha chain C region	PNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKTV...	unknown
T-cell receptor beta-1 chain C region	EDLNKVFPPEVAVFEPSEAEISHTQKATLVCLATGFFPDHVELSWWVNGK...	unknown
HLA class I histocompatibility antigen, A-2 alpha chain	MAVMAPRTLLLLLSGALALTQTWAGSHSMRYFFTSVSRPGRGEPRFIAVG...	unknown
Aromatic-amino-acid aminotransferase	MLGNLKPQAPDKILALMGEFRADPRQGKIDLGVGVYKDATGHTPIMRAVH...	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