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Summary Geometry Related PDB entries

LI2

Summary

Name:	3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-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-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide
OpenEye OEToolkits	1.5.0	3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2cc1c(cnc1cc2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
SMILES_CANONICAL	CACTVS	3.341	Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
SMILES	CACTVS	3.341	Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5
InChI	InChI	1.03	InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
InChIKey	InChI	1.03	HIUFYIOMUILESI-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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