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Summary Geometry Related PDB entries

09C

Summary

Name:	(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
Synonyms:	cis-3,4-dihydrohamacanthin B
Formula:	C20 H16 Br2 N4 O
Formal charge:	0
Formula weight:	488.175 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
OpenEye OEToolkits	1.7.2	(3S)-3,5-bis(6-bromanyl-1H-indol-3-yl)piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc2c(cc1)c(cn2)C5C(=O)NCC(c3cnc4cc(Br)ccc34)N5
InChI	InChI	1.03	InChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1
InChIKey	InChI	1.03	OXVVLWOQGFZGEO-OALUTQOASA-N
SMILES_CANONICAL	CACTVS	3.370	Brc1ccc2c([nH]cc2[C@@H]3CNC(=O)[C@@H](N3)c4c[nH]c5cc(Br)ccc45)c1
SMILES	CACTVS	3.370	Brc1ccc2c([nH]cc2[CH]3CNC(=O)[CH](N3)c4c[nH]c5cc(Br)ccc45)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc2c(cc1Br)[nH]cc2[C@H]3C(=O)NCC(N3)c4c[nH]c5c4ccc(c5)Br
SMILES	OpenEye OEToolkits	1.7.2	c1cc2c(cc1Br)[nH]cc2C3CNC(=O)C(N3)c4c[nH]c5c4ccc(c5)Br

218853

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