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Summary Geometry Related PDB entries

XO0

Summary

Name:	7-[(1~{S})-1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
Formula:	C37 H32 N4 O7
Formal charge:	0
Formula weight:	644.673 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[(1~{S})-1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C37H32N4O7/c1-22(48-37(46)24-11-9-23(10-12-24)20-41-34(42)28-5-2-3-6-29(28)35(41)43)27-7-4-8-30-31(33(36(44)45)39-32(27)30)25-13-14-26(38-19-25)21-40-15-17-47-18-16-40/h2-14,19,22,39H,15-18,20-21H2,1H3,(H,44,45)/t22-/m0/s1
InChIKey	InChI	1.06	ZFOWOVVBLHBZQZ-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)c4cccc5c4[nH]c(C(O)=O)c5c6ccc(CN7CCOCC7)nc6
SMILES	CACTVS	3.385	C[CH](OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)c4cccc5c4[nH]c(C(O)=O)c5c6ccc(CN7CCOCC7)nc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5)CN6C(=O)c7ccccc7C6=O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5)CN6C(=O)c7ccccc7C6=O

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