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Summary Geometry Related PDB entries

G4Y

Summary

Name:	N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
Formula:	C22 H19 N5
Formal charge:	0
Formula weight:	353.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
OpenEye OEToolkits	2.0.6	~{N}-[(1~{S})-6-(5-phenyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]methanimidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c1ncnc(c1c(c2ccccc2)c3)c4cc5c(cc4)CCC5NC=[N@H]
InChI	InChI	1.03	InChI=1S/C22H19N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-13,19H,8-9H2,(H2,23,25)(H,24,26,27)/t19-/m0/s1
InChIKey	InChI	1.03	HLJVDQSXUUSDJP-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34
SMILES	CACTVS	3.385	N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[H]/N=C/N[C@H]1CCc2c1cc(cc2)c3c4c(c[nH]c4ncn3)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2c[nH]c3c2c(ncn3)c4ccc5c(c4)C(CC5)NC=N

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