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Summary Geometry Related PDB entries

168

Summary

Name:	PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID
Formula:	C18 H32 N2 O7
Formal charge:	0
Formula weight:	388.456 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R)-4-[(3-{[2-(acetyloxy)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate
OpenEye OEToolkits	1.5.0	[(3R)-4-[[3-(2-acetyloxyethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] 2,2-dimethylpropanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCC(=O)NCCOC(=O)C)C(O)C(COC(=O)C(C)(C)C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
SMILES	CACTVS	3.341	CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC(=O)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O
InChI	InChI	1.03	InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1
InChIKey	InChI	1.03	MILJVOHYMMUVQM-AWEZNQCLSA-N

219869

PDB entries from 2024-05-15

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