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Summary Geometry Related PDB entries

1A0

Summary

Name:	(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
Formula:	C19 H19 Cl N8 S
Formal charge:	0
Formula weight:	426.926 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
OpenEye OEToolkits	1.7.6	(3R)-1-(5-chloranyl-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2c1c(nc(nc1nc2CC)Sc3cc4nccnc4nc3)N5CCC(N)C5
InChI	InChI	1.03	InChI=1S/C19H19ClN8S/c1-2-12-15(20)14-17(25-12)26-19(27-18(14)28-6-3-10(21)9-28)29-11-7-13-16(24-8-11)23-5-4-22-13/h4-5,7-8,10H,2-3,6,9,21H2,1H3,(H,25,26,27)/t10-/m1/s1
InChIKey	InChI	1.03	WXCUMDKJRMUULE-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
SMILES	CACTVS	3.370	CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N5CC[CH](N)C5)c2c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nccn5)nc4)Cl
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nccn5)nc4)Cl

223532

PDB entries from 2024-08-07

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