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Summary Geometry Related PDB entries

CAL

Summary

Name:	5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
Formula:	C16 H31 N O3
Formal charge:	0
Formula weight:	285.422 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
OpenEye OEToolkits	1.5.0	(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1
SMILES_CANONICAL	CACTVS	3.341	CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
SMILES	CACTVS	3.341	CC(C)C[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
InChIKey	InChI	1.03	INCRGCAIRMMQQJ-ILXRZTDVSA-N

221051

PDB entries from 2024-06-12

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