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Summary Geometry Related PDB entries

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Summary

Name:	2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
Formula:	C20 H18 N4 O
Formal charge:	0
Formula weight:	330.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-6-phenyl-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits	1.9.2	2-azanyl-6-phenyl-5-(2-phenylethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)CCc4ccccc4
InChI	InChI	1.03	InChI=1S/C20H18N4O/c21-20-23-18-16(19(25)24-20)15(12-11-13-7-3-1-4-8-13)17(22-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H4,21,22,23,24,25)
InChIKey	InChI	1.03	YBOPRCBPMVVKCJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4
SMILES	CACTVS	3.385	NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N

227344

数据于2024-11-13公开中

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