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Summary Geometry Related PDB entries

V17

Summary

Name:	(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
Formula:	C28 H29 N5 O S
Formal charge:	0
Formula weight:	483.628 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
OpenEye OEToolkits	2.0.7	[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c(s4)cccc5)=O)N6CCCC6
InChI	InChI	1.03	InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
InChIKey	InChI	1.03	BWZJBXAPRCVCKQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
SMILES	CACTVS	3.385	O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6

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