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Summary Geometry Related PDB entries

YR0

Summary

Name:	7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Formula:	C31 H32 N6 O4 S
Formal charge:	0
Formula weight:	584.689 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	2.0.7	7-cyclopentyl-~{N},~{N}-dimethyl-2-[[4-(5-morpholin-4-yl-7-oxidanylidene-thieno[3,2-b]pyran-3-yl)phenyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7
InChI	InChI	1.03	InChI=1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)
InChIKey	InChI	1.03	XJKTXWSMMWPNTP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7
SMILES	CACTVS	3.385	CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5csc6c5OC(=CC6=O)N7CCOCC7
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5csc6c5OC(=CC6=O)N7CCOCC7

223532

건을2024-08-07부터공개중

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