English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1A5G

Summary

Name:	N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
Formula:	C26 H31 N3 O5
Formal charge:	0
Formula weight:	465.541 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
OpenEye OEToolkits	2.0.7	(2~{S})-2-(1,3-benzoxazol-2-ylcarbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1
InChI	InChI	1.06	InChI=1S/C26H31N3O5/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKey	InChI	1.06	MOSZTEGGQVWHKO-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(o2)C(=O)N[C@@H](Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(o2)C(=O)NC(Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O

249697

PDB entries from 2026-02-25

PDB statistics

PDBj update info

Contact PDBj

numon