English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

19X

Summary

Name:	6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one
Formula:	C20 H19 Cl N6 O S
Formal charge:	0
Formula weight:	426.922 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5N=Cc4c5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cc4
InChI	InChI	1.03	InChI=1S/C20H19ClN6OS/c1-2-14-16(21)15-17(24-14)25-20(26-18(15)27-6-5-11(22)9-27)29-12-4-3-10-8-23-19(28)13(10)7-12/h3-4,7-8,11H,2,5-6,9,22H2,1H3,(H,24,25,26)/t11-/m1/s1
InChIKey	InChI	1.03	MFHNBYVWNDLIQC-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
SMILES	CACTVS	3.370	CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl

222926

数据于2024-07-24公开中

PDB statistics

PDBj update info

Contact PDBj

numon