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Summary Geometry Related PDB entries

MJU

Summary

Name:	(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
Formula:	C21 H18 N8 S
Formal charge:	0
Formula weight:	414.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
OpenEye OEToolkits	1.7.6	(3S)-1-(2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(nc(c3c1ccccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5
InChI	InChI	1.03	InChI=1S/C21H18N8S/c22-12-5-8-29(11-12)20-17-14-3-1-2-4-15(14)26-19(17)27-21(28-20)30-13-9-16-18(25-10-13)24-7-6-23-16/h1-4,6-7,9-10,12H,5,8,11,22H2,(H,26,27,28)/t12-/m0/s1
InChIKey	InChI	1.03	YQQNXOBXIZYKPR-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@H]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25
SMILES	CACTVS	3.370	N[CH]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@@H](C4)N)Sc5cc6c(nccn6)nc5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3c([nH]2)nc(nc3N4CCC(C4)N)Sc5cc6c(nccn6)nc5

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