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Summary Geometry Related PDB entries

NG2

Summary

Name:	N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
Formula:	C29 H30 F3 N5 O2
Formal charge:	0
Formula weight:	537.576 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
OpenEye OEToolkits	1.7.6	N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c4cc(NC(=O)c3ccc(c(Oc2ccnc1nccc12)c3)C)ccc4CN5CCN(CC)CC5
InChI	InChI	1.03	InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
InChIKey	InChI	1.03	SMPGEBOIKULBCT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F
SMILES	CACTVS	3.385	CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4ccnc5c4cc[nH]5)C
SMILES	OpenEye OEToolkits	1.7.6	CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4ccnc5c4cc[nH]5)C

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