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Summary Geometry Related PDB entries

A1CRM

Summary

Name:	(3S)-3-{2-oxo-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-3(2H)-yl}piperidine-2,6-dione
Formula:	C21 H16 N4 O5
Formal charge:	0
Formula weight:	404.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3S)-3-{2-oxo-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-3(2H)-yl}piperidine-2,6-dione
OpenEye OEToolkits	3.1.0.0	(3~{S})-3-[2-oxidanylidene-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)CCC1N1C(=O)Oc2ccc(cc21)Cc1nc(no1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H16N4O5/c26-17-9-7-14(20(27)22-17)25-15-10-12(6-8-16(15)29-21(25)28)11-18-23-19(24-30-18)13-4-2-1-3-5-13/h1-6,8,10,14H,7,9,11H2,(H,22,26,27)/t14-/m0/s1
InChIKey	InChI	1.06	XGNIJIQFXVUHJG-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CC[C@H](N2C(=O)Oc3ccc(Cc4onc(n4)c5ccccc5)cc23)C(=O)N1
SMILES	CACTVS	3.385	O=C1CC[CH](N2C(=O)Oc3ccc(Cc4onc(n4)c5ccccc5)cc23)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2nc(on2)Cc3ccc4c(c3)N(C(=O)O4)[C@H]5CCC(=O)NC5=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2nc(on2)Cc3ccc4c(c3)N(C(=O)O4)C5CCC(=O)NC5=O

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