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Summary Geometry Related PDB entries

4CR

Summary

Name:	(1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
Formula:	C17 H23 N2 O2
Formal charge:	1
Formula weight:	287.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1R)-4-{[ethyl(methyl)carbamoyl]oxy}-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium
OpenEye OEToolkits	1.5.0	(E)-[(1R)-4-(ethyl-methyl-carbamoyl)oxy-2,3-dihydro-1H-inden-1-yl]-methyl-prop-2-enylidene-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Oc1cccc2c1CCC2[N+](=C\C=C)\C)N(CC)C
SMILES_CANONICAL	CACTVS	3.341	CCN(C)C(=O)Oc1cccc2[C@@H](CCc12)\[N+](C)=C\C=C
SMILES	CACTVS	3.341	CCN(C)C(=O)Oc1cccc2[CH](CCc12)[N+](C)=CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(C)C(=O)Oc1cccc2c1CC[C@H]2/[N+](=C/C=C)/C
SMILES	OpenEye OEToolkits	1.5.0	CCN(C)C(=O)Oc1cccc2c1CCC2[N+](=CC=C)C
InChI	InChI	1.03	InChI=1S/C17H23N2O2/c1-5-12-19(4)15-11-10-14-13(15)8-7-9-16(14)21-17(20)18(3)6-2/h5,7-9,12,15H,1,6,10-11H2,2-4H3/q+1/b19-12+/t15-/m1/s1
InChIKey	InChI	1.03	OETCNLZUDQXQBD-IYSPOMMRSA-N

223532

數據於2024-08-07公開中

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