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Summary Geometry Related PDB entries

WBT

Summary

Name:	3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
Formula:	C26 H25 F N4 O2
Formal charge:	0
Formula weight:	444.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
OpenEye OEToolkits	1.5.0	3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)indol-6-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
SMILES_CANONICAL	CACTVS	3.341	Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5
SMILES	CACTVS	3.341	Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5
InChI	InChI	1.03	InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
InChIKey	InChI	1.03	CPFBZMFUCGHBAP-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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