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Summary Geometry Related PDB entries

A1CPY

Summary

Name:	3-[2-(1H-imidazol-4-yl)ethyl]-7-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
Formula:	C16 H15 N5 O2
Formal charge:	0
Formula weight:	309.323 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-[2-(1H-imidazol-4-yl)ethyl]-7-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
OpenEye OEToolkits	3.1.0.0	3-[2-(1~{H}-imidazol-4-yl)ethyl]-7-methoxy-5~{H}-pyrimido[5,4-b]indol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1ccc2c3N=CN(CCc4c[NH]cn4)C(=O)c3[NH]c2c1
InChI	InChI	1.06	InChI=1S/C16H15N5O2/c1-23-11-2-3-12-13(6-11)20-15-14(12)19-9-21(16(15)22)5-4-10-7-17-8-18-10/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)
InChIKey	InChI	1.06	ZQADPMREBMIOJQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c([nH]c3C(=O)N(CCc4c[nH]cn4)C=Nc23)c1
SMILES	CACTVS	3.385	COc1ccc2c([nH]c3C(=O)N(CCc4c[nH]cn4)C=Nc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc2c(c1)[nH]c3c2N=CN(C3=O)CCc4c[nH]cn4
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc2c(c1)[nH]c3c2N=CN(C3=O)CCc4c[nH]cn4

253795

PDB entries from 2026-05-20

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