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Summary Geometry Related PDB entries

896

Summary

Name:	N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
Formula:	C21 H29 N3 O2
Formal charge:	0
Formula weight:	355.474 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-ethyl-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
OpenEye OEToolkits	1.5.0	N-ethyl-3-methyl-N-propan-2-yl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
SMILES_CANONICAL	CACTVS	3.341	CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1
SMILES	CACTVS	3.341	CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C
SMILES	OpenEye OEToolkits	1.5.0	CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C
InChI	InChI	1.03	InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKey	InChI	1.03	JMPSZYHYDMQFEO-KRWDZBQOSA-N

222415

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