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Summary Geometry Related PDB entries

PCE

Summary

Name:	2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID
Formula:	C15 H25 N O3
Formal charge:	0
Formula weight:	267.364 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,4R,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-prop-2-yn-1-ylhexanoic acid
OpenEye OEToolkits	1.5.0	(4R,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-prop-2-ynyl-hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O
SMILES	CACTVS	3.341	N[CH](CC1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	C#CCC(CC(C(CC1CCCCC1)N)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1
InChIKey	InChI	1.03	LBVTXTJVEPPIKK-HZSPNIEDSA-N

222415

数据于2024-07-10公开中

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