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

Z3A

Summary

Name:	4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
Formula:	C18 H20 N4 O3
Formal charge:	0
Formula weight:	340.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
OpenEye OEToolkits	2.0.7	4-[[(2~{R},3~{R})-1,3-bis(oxidanyl)butan-2-yl]amino]-6-phenyl-pyrrolo[1,2-b]pyridazine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn2c(c1NC(CO)C(O)C)cc(c2)c3ccccc3)N
InChI	InChI	1.03	InChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15-/m1/s1
InChIKey	InChI	1.03	PRWQQLFMBINSAW-IAQYHMDHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)[C@@H](CO)Nc1c2cc(cn2ncc1C(N)=O)c3ccccc3
SMILES	CACTVS	3.385	C[CH](O)[CH](CO)Nc1c2cc(cn2ncc1C(N)=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]([C@@H](CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon