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Summary Geometry Related PDB entries

OPI

Summary

Name:	PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID
Formula:	C16 H30 N2 O6
Formal charge:	0
Formula weight:	346.419 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCC(=O)NCCO)C(O)C(COC(=O)C(C)(C)C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO
SMILES	CACTVS	3.341	CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCO)O
InChI	InChI	1.03	InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1
InChIKey	InChI	1.03	BUEKNBNKVUKNIB-LBPRGKRZSA-N

220113

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