EBY

N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide

Created:	2017-12-19
Last modified:	2018-10-24

Find Related PDB Entry
1 entries where EBY is found as a standalone ligand

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	63
Chiral Atom Count	1
Bond Count	67
Aromatic Bond Count	20

2D diagram of EBY

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-~{N}-[1-[(5-chloranyl-1~{H}-indol-3-yl)methyl]piperidin-4-yl]-3-(5-methyl-1~{H}-indol-3-yl)propanamide
Formula	C₂₆ H₃₀ Cl N₅ O
Molecular Weight	464.002
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(Cc2cnc1ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)Cl)CC5
SMILES	CACTVS	3.385	Cc1ccc2[nH]cc(C[CH](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
Canonical SMILES	CACTVS	3.385	Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
InChI	InChI	1.03	InChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKey	InChI	1.03	ORZWUMKDZDLNTJ-QHCPKHFHSA-N

Related Resource References

Resource Name	Reference
PubChem	134821717
ChEMBL	CHEMBL4162049

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.