English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

B7K

Summary

Name:	7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C21 H23 N7 O2
Formal charge:	0
Formula weight:	405.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,18H,1,5-8H2,2-3H3/t18-/m0/s1
InChIKey	InChI	1.03	KGLWYCXNVRPKIE-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C
SMILES	CACTVS	3.385	CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon