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Summary Geometry Related PDB entries

IIA

Summary

Name:	1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
Formula:	C25 H27 Cl N4 O2 S
Formal charge:	0
Formula weight:	483.025 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
OpenEye OEToolkits	1.5.0	1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc5sc(c1onc(c1)Cn4c2ccccc2cc4C(=O)NC3CCN(C(C)C)CC3)cc5
SMILES_CANONICAL	CACTVS	3.341	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5
SMILES	CACTVS	3.341	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5ccc(s5)Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5ccc(s5)Cl
InChI	InChI	1.03	InChI=1S/C25H27ClN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)
InChIKey	InChI	1.03	MMGXOGPDBICRQF-UHFFFAOYSA-N

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