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Summary Geometry Related PDB entries

SUU

Summary

Name:	(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
Formula:	C16 H13 N5 O
Formal charge:	0
Formula weight:	291.307 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-cyano-3-[3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
InChIKey	InChI	1.06	BYJKVECBNPFLPT-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@@H](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N
SMILES	CACTVS	3.385	NC(=O)[CH](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)c2c3cc[nH]c3ncn2)C[C@@H](C#N)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)c2c3cc[nH]c3ncn2)CC(C#N)C(=O)N

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