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Summary Geometry Related PDB entries

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Summary

Name:	2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
Formula:	C27 H27 Cl N4 O2
Formal charge:	0
Formula weight:	474.982 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
OpenEye OEToolkits	2.0.7	2-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-(cyclopropylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc43)c2c1)CC(=O)NCC1CC1
InChI	InChI	1.06	InChI=1S/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/t27-/m1/s1
InChIKey	InChI	1.06	RIGXBQKBYSFBJB-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CN(CC(=O)NCC3CC3)C[C@]4(CCN(C4=O)c5cncc6ccccc56)c2c1
SMILES	CACTVS	3.385	Clc1ccc2CN(CC(=O)NCC3CC3)C[C]4(CCN(C4=O)c5cncc6ccccc56)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6

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