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Summary Geometry Related PDB entries

O5Y

Summary

Name:	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C27 H29 Br N4 O4
Formal charge:	0
Formula weight:	553.448 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	2-[5-bromanyl-3-[(5-methoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)carbonyl]indol-1-yl]-~{N}-(1-propanoylazetidin-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
InChI	InChI	1.03	InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
InChIKey	InChI	1.03	ZVWBSEHSMCJHSP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25
SMILES	CACTVS	3.385	CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4

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數據於2024-07-17公開中

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