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Summary Geometry Related PDB entries

8CD

Summary

Name:	1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide
Formula:	C18 H21 N3 O4
Formal charge:	0
Formula weight:	343.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide
OpenEye OEToolkits	2.0.6	1-[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-isoquinoline-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(c3c(cc1c(ccnc1OCC2NC(CC2)=O)c3)OC(C)C)=O
InChI	InChI	1.03	InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
InChIKey	InChI	1.03	YLJNGHKLWZPDSX-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
SMILES	CACTVS	3.385	CC(C)Oc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)Oc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)Oc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N

222415

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