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Summary Geometry Related PDB entries

9U7

Summary

Name:	1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Formula:	C25 H30 N6 O2
Formal charge:	0
Formula weight:	446.545 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
OpenEye OEToolkits	2.0.6	1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c64c(c(N2CCCc1cc(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)CC6
InChI	InChI	1.03	InChI=1S/C25H30N6O2/c1-17(32)29-10-7-24-22(15-29)25(27-31(24)21-8-11-33-16-21)30-9-3-4-19-12-18(5-6-23(19)30)20-13-26-28(2)14-20/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3/t21-/m0/s1
InChIKey	InChI	1.03	OTJPVMSGEHNVNV-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1

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