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Summary Geometry Related PDB entries

A1CEV

Summary

Name:	2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
Formula:	C33 H30 Cl F3 N8 O6
Formal charge:	0
Formula weight:	727.09 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits	3.1.0.0	2-[1'-[2-(1,3-benzoxazol-2-yl)ethanoyl]-11-morpholin-4-yl-2-oxidanylidene-spiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2COC23CCN(CC2)C(=O)Cc2nc3ccccc3o2)N2CCOCC2)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C33H30ClF3N8O6/c34-20-15-19(33(35,36)37)5-6-21(20)38-25(46)17-44-23-18-50-32(28(23)29(48)45-31(44)40-30(41-45)43-11-13-49-14-12-43)7-9-42(10-8-32)27(47)16-26-39-22-3-1-2-4-24(22)51-26/h1-6,15H,7-14,16-18H2,(H,38,46)
InChIKey	InChI	1.06	XWNDKRKKZLNIAE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(CO4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc(cc8Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(CO4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc(cc8Cl)C(F)(F)F

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