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Summary Geometry Related PDB entries

34Q

Summary

Name:	(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
Formula:	C18 H21 N5 O2
Formal charge:	0
Formula weight:	339.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
OpenEye OEToolkits	1.5.0	[(3R,4R)-4-amino-1-quinoxalin-2-ylcarbonyl-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCCC1)C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4
SMILES_CANONICAL	CACTVS	3.341	N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3
SMILES	CACTVS	3.341	N[CH]1CN(C[CH]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ncc(n2)C(=O)N3C[C@H]([C@H](C3)N)C(=O)N4CCCC4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4
InChI	InChI	1.03	InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1
InChIKey	InChI	1.03	XDSKICAQKGYYJF-OLZOCXBDSA-N

222415

PDB entries from 2024-07-10

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