30K

(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one

Created:	2012-05-31
Last modified:	2014-09-05

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	22

2D diagram of 30K

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Chemical Component Summary
Name	(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
Systematic Name (OpenEye OEToolkits)	(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)-phenyl-methylidene]-1H-indol-2-one
Formula	C₃₀ H₃₁ N₅ O₂
Molecular Weight	493.599
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C6C(=C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4CCN(CC)CC4)ccc5N6
SMILES	CACTVS	3.385	CCN1CCC(CC1)Nc2ccc3NC(=O)C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)c6ccccc6
SMILES	OpenEye OEToolkits	1.9.2	CCN1CCC(CC1)Nc2ccc3c(c2)C(=C(c4ccccc4)c5[nH]c6ccc(cc6n5)OC)C(=O)N3
Canonical SMILES	CACTVS	3.385	CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCN1CCC(CC1)Nc2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]c6ccc(cc6n5)OC)/C(=O)N3
InChI	InChI	1.03	InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)/b28-27-
InChIKey	InChI	1.03	LETIJBVXDGOQFG-DQSJHHFOSA-N

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.