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AXB

Summary

Name:	N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide
Formula:	C24 H21 N5 O6 S2
Formal charge:	0
Formula weight:	539.583 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5=Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6
SMILES_CANONICAL	CACTVS	3.341	NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](=O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O
SMILES	CACTVS	3.341	NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](=O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C(=O)N3)C[N@@](CC2)C6=C(C(=O)C6=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C(=O)N3)CN(CC2)C6=C(C(=O)C6=O)N
InChI	InChI	1.03	InChI=1S/C24H21N5O6S2/c25-17-18(20(31)19(17)30)29-5-3-12-2-1-11(7-13(12)9-29)8-26-23(33)21-27-22(32)16-14-4-6-37(34,35)10-15(14)36-24(16)28-21/h1-2,7H,3-6,8-10,25H2,(H,26,33)(H,27,28,32)
InChIKey	InChI	1.03	QHDIXGPUTSAIJX-UHFFFAOYSA-N

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PDB entries from 2024-08-07

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