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Summary Geometry Related PDB entries

I2H

Summary

Name:	5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
Formula:	C19 H22 N4 O3
Formal charge:	0
Formula weight:	354.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.6	5-[[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4
InChI	InChI	1.03	InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1
InChIKey	InChI	1.03	HWJPWWYTGBZDEG-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(Cc2cnc(N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4
SMILES	CACTVS	3.385	COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(c2c(c1OC)O[C@H](C=C2)C3CC3)Cc4cnc(nc4N)N
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(c2c(c1OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N

222926

数据于2024-07-24公开中

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