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Summary Geometry Related PDB entries

0CI

Summary

Name:	5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C18 H19 N5 O3
Formal charge:	0
Formula weight:	353.375 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits	2.0.7	3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CCC(C1)Oc1nc(cc2ccccc12)C=1NC(=O)NN=1
InChI	InChI	1.03	InChI=1S/C18H19N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h3-6,9,12H,2,7-8,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1
InChIKey	InChI	1.03	HTXPJYDZXSMZTC-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC[C@@H](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4
SMILES	CACTVS	3.385	CCC(=O)N1CC[CH](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC[C@@H](C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC(C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4

222415

數據於2024-07-10公開中

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