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Summary Geometry Related PDB entries

CJC

Summary

Name:	7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
Formula:	C19 H19 Cl N8 O S
Formal charge:	0
Formula weight:	442.925 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
OpenEye OEToolkits	1.7.6	7-[[4-[(3R)-3-azanylpyrrolidin-1-yl]-5-chloranyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4Nc5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cnc5N=C4
InChI	InChI	1.03	InChI=1S/C19H19ClN8OS/c1-2-11-15(20)14-17(25-11)26-19(27-18(14)28-4-3-9(21)8-28)30-10-5-12-16(22-6-10)23-7-13(29)24-12/h5-7,9H,2-4,8,21H2,1H3,(H,24,29)(H,25,26,27)/t9-/m1/s1
InChIKey	InChI	1.03	QARZTJJXVNQVNZ-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
SMILES	CACTVS	3.370	CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5CC[CH](N)C5)c2c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl

223532

PDB entries from 2024-08-07

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