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Summary Geometry Related PDB entries

8QV

Summary

Name:	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Formula:	C27 H22 N4 O3
Formal charge:	0
Formula weight:	450.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
OpenEye OEToolkits	2.0.6	(4~{S})-3'-(3,6-dihydro-2~{H}-pyran-4-yl)-7'-(5-prop-1-ynylpyridin-3-yl)spiro[5~{H}-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC
InChI	InChI	1.03	InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1
InChIKey	InChI	1.03	PAMPHNBKOPBUKU-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC6
SMILES	CACTVS	3.385	CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C]5(COC(=N5)N)c3c2)C6=CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC#Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6
SMILES	OpenEye OEToolkits	2.0.6	CC#Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6

223166

數據於2024-07-31公開中

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