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Summary Geometry Related PDB entries

446

Summary

Name:	4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
Formula:	C28 H23 Br N2 O6
Formal charge:	0
Formula weight:	563.396 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
OpenEye OEToolkits	1.5.0	4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenyl-isoquinolin-2-yl)methyl]phenyl]amino]-4-oxo-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCC(=O)Nc1ccc(cc1)CN3C(=C(c2c(ccc(Br)c2)C3=O)c4ccccc4)C(=O)OC
SMILES_CANONICAL	CACTVS	3.341	COC(=O)C1=C(c2ccccc2)c3cc(Br)ccc3C(=O)N1Cc4ccc(NC(=O)CCC(O)=O)cc4
SMILES	CACTVS	3.341	COC(=O)C1=C(c2ccccc2)c3cc(Br)ccc3C(=O)N1Cc4ccc(NC(=O)CCC(O)=O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)NC(=O)CCC(=O)O)Br)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	COC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)NC(=O)CCC(=O)O)Br)c4ccccc4
InChI	InChI	1.03	InChI=1S/C28H23BrN2O6/c1-37-28(36)26-25(18-5-3-2-4-6-18)22-15-19(29)9-12-21(22)27(35)31(26)16-17-7-10-20(11-8-17)30-23(32)13-14-24(33)34/h2-12,15H,13-14,16H2,1H3,(H,30,32)(H,33,34)
InChIKey	InChI	1.03	UJOQZQKRUNERFC-UHFFFAOYSA-N

227344

数据于2024-11-13公开中

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