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Summary Geometry Related PDB entries

373

Summary

Name:	3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE
Formula:	C24 H26 N4 O
Formal charge:	0
Formula weight:	386.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)quinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	3-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1Nc5ccccc5C=C1c3cc2cc(ccc2n3)CN4CCC(CC4)CN
SMILES_CANONICAL	CACTVS	3.341	NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)C4=Cc5ccccc5NC4=O
SMILES	CACTVS	3.341	NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)C4=Cc5ccccc5NC4=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=C(C(=O)N2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=C(C(=O)N2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN
InChI	InChI	1.03	InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)
InChIKey	InChI	1.03	KBIHHEGEALBUMT-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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