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Summary Geometry Related PDB entries

M5D

Summary

Name:	5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile
Formula:	C19 H23 N7 O
Formal charge:	0
Formula weight:	365.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile
OpenEye OEToolkits	2.0.7	5-[(3~{R})-3-methyl-4-[(1~{R},2~{R})-2-methylcyclopropyl]carbonyl-piperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(cnc1C#N)N2CC(N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4
InChI	InChI	1.03	InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1
InChIKey	InChI	1.03	GXEXIUKEWXZCEF-UMVBOHGHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
SMILES	CACTVS	3.385	C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC1CC1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C#N

218500

PDB entries from 2024-04-17

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