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Summary Geometry Related PDB entries

RZU

Summary

Name:	1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide
Formula:	C26 H23 Cl N4 O3
Formal charge:	0
Formula weight:	474.939 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide
OpenEye OEToolkits	2.0.7	1-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-1,2'-bis(oxidanylidene)spiro[3~{H}-isoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-cyclopropane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
InChI	InChI	1.06	InChI=1S/C26H23ClN4O3/c1-28-23(33)26(8-9-26)31-15-25(20-12-17(27)6-7-19(20)22(31)32)10-11-30(24(25)34)21-14-29-13-16-4-2-3-5-18(16)21/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)/t25-/m1/s1
InChIKey	InChI	1.06	FLEUPKADUSMVNQ-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5ccccc45)c6cc(Cl)ccc6C2=O
SMILES	CACTVS	3.385	CNC(=O)C1(CC1)N2C[C]3(CCN(C3=O)c4cncc5ccccc45)c6cc(Cl)ccc6C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl

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