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Summary Geometry Related PDB entries

RQC

Summary

Name:	(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
Formula:	C14 H17 N5 O4
Formal charge:	0
Formula weight:	319.316 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{R})-1-[3-(1-methyl-4-oxidanylidene-5~{H}-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CCN(C1)C(=O)CCC1=Nc2c(cnn2C)C(=O)N1
InChI	InChI	1.06	InChI=1S/C14H17N5O4/c1-18-12-9(6-15-18)13(21)17-10(16-12)2-3-11(20)19-5-4-8(7-19)14(22)23/h6,8H,2-5,7H2,1H3,(H,22,23)(H,16,17,21)/t8-/m1/s1
InChIKey	InChI	1.06	DQMGMSFESKLRGX-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N3CC[C@H](C3)C(O)=O
SMILES	CACTVS	3.385	Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N3CC[CH](C3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CC[C@H](C3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CCC(C3)C(=O)O

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PDB entries from 2024-07-10

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