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Summary Geometry Related PDB entries

XA1

Summary

Name:	{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
Formula:	C18 H29 B Cl N2 O5
Formal charge:	-1
Formula weight:	399.697 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
OpenEye OEToolkits	1.7.6	[(5R)-5-azanyl-5-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)(C2CCN(Cc1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O
InChI	InChI	1.03	InChI=1S/C18H29BClN2O5/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25,26)27/h3-6,15,25-27H,1-2,7-13,21H2,(H,23,24)/q-1/t18-/m1/s1
InChIKey	InChI	1.03	ZRLSZURFUKVIRB-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
SMILES	CACTVS	3.370	N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O
SMILES	OpenEye OEToolkits	1.7.6	[B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O

223532

PDB entries from 2024-08-07

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