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Summary Geometry Related PDB entries

DF1

Summary

Name:	(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
Formula:	C21 H20 N4 O
Formal charge:	0
Formula weight:	344.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c3c(c(nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4
SMILES_CANONICAL	CACTVS	3.341	C[C@@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
SMILES	CACTVS	3.341	C[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
SMILES	OpenEye OEToolkits	1.5.0	CC(CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
InChI	InChI	1.03	InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKey	InChI	1.03	VBASHTSSQNDDAS-CQSZACIVSA-N

219869

PDB entries from 2024-05-15

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