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Summary Geometry Related PDB entries

UKC

Summary

Name:	8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBENZO[E,H]AZULENE
Formula:	C17 H17 N5 O
Formal charge:	0
Formula weight:	307.35 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	9-ethyl-7-methoxy-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n3c(OC)ccc4n1c(ncc1C)c2cccnc2N(c34)CC
SMILES_CANONICAL	CACTVS	3.341	CCN1c2nc(OC)ccc2n3c(C)cnc3c4cccnc14
SMILES	CACTVS	3.341	CCN1c2nc(OC)ccc2n3c(C)cnc3c4cccnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN1c2c(cccn2)-c3ncc(n3-c4c1nc(cc4)OC)C
SMILES	OpenEye OEToolkits	1.5.0	CCN1c2c(cccn2)-c3ncc(n3-c4c1nc(cc4)OC)C
InChI	InChI	1.03	InChI=1S/C17H17N5O/c1-4-21-15-12(6-5-9-18-15)16-19-10-11(2)22(16)13-7-8-14(23-3)20-17(13)21/h5-10H,4H2,1-3H3
InChIKey	InChI	1.03	WCIBELXOPRCLEG-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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