EC4

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

Created:	2017-12-20
Last modified:	2018-10-24

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1 entries where EC4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	20

2D diagram of EC4

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Chemical Component Summary
Name	6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-3-(6-chloranyl-1~{H}-indol-3-yl)-~{N}-[1-[(5-chloranyl-1~{H}-indol-3-yl)methyl]piperidin-4-yl]propanamide
Formula	C₂₅ H₂₇ Cl₂ N₅ O
Molecular Weight	484.421
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4cc(CC(C(NC3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4cc(Cl)cc5
SMILES	CACTVS	3.385	N[CH](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1Cl)[nH]cc2CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
Canonical SMILES	CACTVS	3.385	N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
InChI	InChI	1.03	InChI=1S/C25H27Cl2N5O/c26-17-2-4-23-21(10-17)16(13-29-23)14-32-7-5-19(6-8-32)31-25(33)22(28)9-15-12-30-24-11-18(27)1-3-20(15)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
InChIKey	InChI	1.03	AQHKBYHDRXLQLW-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
PubChem	134821714
ChEMBL	CHEMBL4160484

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.