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Summary Geometry Related PDB entries

19B

Summary

Name:	4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide
Formula:	C30 H32 N4 O3
Formal charge:	0
Formula weight:	496.6 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide
OpenEye OEToolkits	1.5.0	4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c4ccc(c(c2ccc1c(noc1c2)C3CCNCC3)c4)C)Nc6cc(N5CCOCC5)ccc6
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6
SMILES	CACTVS	3.341	Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1c2ccc3c(c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1c2ccc3c(c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6
InChI	InChI	1.03	InChI=1S/C30H32N4O3/c1-20-5-6-23(30(35)32-24-3-2-4-25(19-24)34-13-15-36-16-14-34)17-27(20)22-7-8-26-28(18-22)37-33-29(26)21-9-11-31-12-10-21/h2-8,17-19,21,31H,9-16H2,1H3,(H,32,35)
InChIKey	InChI	1.03	UVUGBBNUQBSROH-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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