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Summary Geometry Related PDB entries

Y5Y

Summary

Name:	cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
Formula:	C20 H24 N8 O
Formal charge:	0
Formula weight:	392.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
OpenEye OEToolkits	2.0.7	cyclopropyl-[(3~{S})-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCn4c(nc1c4ncnc1NC3CCN(C(C2CC2)=O)C3)c5cnc(nc5)C
InChI	InChI	1.03	InChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKey	InChI	1.03	DADGJAZOHPBTCZ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5
SMILES	CACTVS	3.385	CCn1c2ncnc(N[CH]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1c2c(c(ncn2)N[C@H]3CCN(C3)C(=O)C4CC4)nc1c5cnc(nc5)C
SMILES	OpenEye OEToolkits	2.0.7	CCn1c2c(c(ncn2)NC3CCN(C3)C(=O)C4CC4)nc1c5cnc(nc5)C

222415

PDB entries from 2024-07-10

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