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Summary Geometry Related PDB entries

KL9

Summary

Name:	7-amino-N-(2-{4-[(1R,3s,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenyl}ethyl)-3-methylthieno[2,3-b]pyrazine-6-carboxamide
Formula:	C23 H27 N5 O S
Formal charge:	0
Formula weight:	421.558 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-amino-N-(2-{4-[(1R,3s,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenyl}ethyl)-3-methylthieno[2,3-b]pyrazine-6-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[4-[(1~{S},5~{R})-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-7-azanyl-3-methyl-thieno[2,3-b]pyrazine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nc2sc(c(N)c2nc1)C(=O)NCCc1ccc(cc1)C1CC2CCC(N2)C1
InChI	InChI	1.03	InChI=1S/C23H27N5OS/c1-13-12-26-20-19(24)21(30-23(20)27-13)22(29)25-9-8-14-2-4-15(5-3-14)16-10-17-6-7-18(11-16)28-17/h2-5,12,16-18,28H,6-11,24H2,1H3,(H,25,29)/t16-,17-,18+
InChIKey	InChI	1.03	HYCWFJHZOMDKSR-NNZMDNLPSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnc2c(N)c(sc2n1)C(=O)NCCc3ccc(cc3)[C@H]4C[C@@H]5CC[C@H](C4)N5
SMILES	CACTVS	3.385	Cc1cnc2c(N)c(sc2n1)C(=O)NCCc3ccc(cc3)[CH]4C[CH]5CC[CH](C4)N5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc2c(c(sc2n1)C(=O)NCCc3ccc(cc3)C4C[C@H]5CC[C@@H](C4)N5)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc2c(c(sc2n1)C(=O)NCCc3ccc(cc3)C4CC5CCC(C4)N5)N

222415

PDB entries from 2024-07-10

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