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Summary Geometry Related PDB entries

DF2

Summary

Name:	(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
Formula:	C21 H20 N4 O2
Formal charge:	0
Formula weight:	360.409 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-3-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,2-diol
OpenEye OEToolkits	1.5.0	(2R)-3-[(5,6-diphenyl-7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino]propane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c3c(c(nc1)NCC(O)CO)c(c(c2ccccc2)n3)c4ccccc4
SMILES_CANONICAL	CACTVS	3.341	OC[C@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
SMILES	CACTVS	3.341	OC[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NC[C@H](CO)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCC(CO)O
InChI	InChI	1.03	InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1
InChIKey	InChI	1.03	TWEONIHFGKSPLC-MRXNPFEDSA-N

222415

数据于2024-07-10公开中

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