CI1

(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

Created:	2012-06-04
Last modified:	2014-09-05

Find Related PDB Entry
1 entries where CI1 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	56
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	12

2D diagram of CI1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(Z)-4-[(3S)-3-[(4-chlorophenyl)methyl]-1-(phenylmethyl)sulfonyl-piperidin-3-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
Formula	C₂₃ H₂₄ Cl N O₆ S
Molecular Weight	477.958
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N2CCCC(C(=O)\C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1)C2)Cc3ccccc3
SMILES	CACTVS	3.385	OC(=O)C(O)=CC(=O)[C]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CS(=O)(=O)N2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CS(=O)(=O)N2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
InChI	InChI	1.03	InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
InChIKey	InChI	1.03	FCMIBEDVUPBTKX-BXDIUNCMSA-N

Related Resource References

Resource Name	Reference
PubChem	60147022

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.