English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

1JR

Summary

Name:	(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
Formula:	C16 H12 N4 O
Formal charge:	0
Formula weight:	276.293 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
OpenEye OEToolkits	1.7.6	(4S)-3-phenyl-4-pyridin-3-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3NC(c2c(c1ccccc1)nnc23)c4cccnc4
InChI	InChI	1.03	InChI=1S/C16H12N4O/c21-16-15-12(13(18-16)11-7-4-8-17-9-11)14(19-20-15)10-5-2-1-3-6-10/h1-9,13H,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKey	InChI	1.03	OHFQLOFZGKOEBH-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C1N[C@@H](c2cccnc2)c3c([nH]nc13)c4ccccc4
SMILES	CACTVS	3.370	O=C1N[CH](c2cccnc2)c3c([nH]nc13)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c3c(n[nH]2)C(=O)N[C@H]3c4cccnc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2c3c(n[nH]2)C(=O)NC3c4cccnc4

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon