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Summary Geometry Related PDB entries

6CM

Summary

Name:	N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE
Synonyms:	C6-CERAMIDE N-HEXANOYL-D-ERYTHRO-SPHINGOSINE; (2S,3R,4E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)-2-HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL
Formula:	C24 H47 N O3
Formal charge:	0
Formula weight:	397.635 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]hexanamide
OpenEye OEToolkits	1.5.0	N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO)NC(=O)CCCCC)O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O
InChI	InChI	1.03	InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1
InChIKey	InChI	1.03	NPRJSFWNFTXXQC-QFWQFVLDSA-N

222415

건을2024-07-10부터공개중

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