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Summary Geometry Related PDB entries

A1AO1

Summary

Name:	N-(1-{2-[(S)-[(3S)-2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobut-1-en-1-yl](phenyl)methyl]-6-methyl-1H-indol-3-yl}-2-methylpropan-2-yl)acetamide
Formula:	C34 H36 N2 O3
Formal charge:	0
Formula weight:	520.661 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1-{2-[(S)-[(3S)-2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobut-1-en-1-yl](phenyl)methyl]-6-methyl-1H-indol-3-yl}-2-methylpropan-2-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[2-methyl-1-[6-methyl-2-[(~{R})-[(3~{S})-3-methyl-3-(4-methylphenyl)-2-oxidanyl-4-oxidanylidene-cyclobuten-1-yl]-phenyl-methyl]-1~{H}-indol-3-yl]propan-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccc(cc1)C1(C)C(O)=C(C1=O)C(c1ccccc1)c1[NH]c2cc(C)ccc2c1CC(C)(C)NC(C)=O
InChI	InChI	1.06	InChI=1S/C34H36N2O3/c1-20-12-15-24(16-13-20)34(6)31(38)29(32(34)39)28(23-10-8-7-9-11-23)30-26(19-33(4,5)36-22(3)37)25-17-14-21(2)18-27(25)35-30/h7-18,28,35,38H,19H2,1-6H3,(H,36,37)/t28-,34-/m0/s1
InChIKey	InChI	1.06	BFHOZKVJAMJGSJ-GVYVVWIYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[C@H](c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccc(C)cc5
SMILES	CACTVS	3.385	CC(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[CH](c3ccccc3)C4=C(O)[C](C)(C4=O)c5ccc(C)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)[C@]2(C(=C(C2=O)[C@@H](c3ccccc3)c4c(c5ccc(cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C2(C(=C(C2=O)C(c3ccccc3)c4c(c5ccc(cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C

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