C7B Ligand Summary Page - RCSB PDB

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246,715Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API C7B

2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide

Created:	2017-11-16
Last modified:	2020-01-26

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5 entries where C7B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
Synonyms	ISRIB
Systematic Name (OpenEye OEToolkits)	2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
Formula	C22 H24 Cl2 N2 O4
Molecular Weight	451.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1ccc(OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1OCC(=O)NC2CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1OCC(=O)NC2CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl
InChI	InChI	1.03	InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-
InChIKey	InChI	1.03	HJGMCDHQPXTGAV-IYARVYRRSA-N

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