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Summary Geometry Related PDB entries

YP9

Summary

Name:	[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
Formula:	C25 H23 N5 O3
Formal charge:	0
Formula weight:	441.482 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
OpenEye OEToolkits	2.0.7	[(3~{a}~{S},6~{a}~{S})-5-(4-methoxynaphthalen-2-yl)carbonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1~{H}-benzotriazol-5-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(cc2ccccc21)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C25H23N5O3/c1-33-23-10-17(8-15-4-2-3-5-20(15)23)25(32)30-13-18-11-29(12-19(18)14-30)24(31)16-6-7-21-22(9-16)27-28-26-21/h2-10,18-19H,11-14H2,1H3,(H,26,27,28)/t18-,19-/m0/s1
InChIKey	InChI	1.06	OFGYEQIUHWWSBV-OALUTQOASA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES	CACTVS	3.385	COc1cc(cc2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cc2c1cccc2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc2c1cccc2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)nn[nH]6

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