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

9J4

Summary

Name:	4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
Formula:	C22 H27 N5 O
Formal charge:	0
Formula weight:	377.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
OpenEye OEToolkits	2.0.6	4-[[(1~{R},3~{S})-3-azanyl-2,2,3-trimethyl-cyclopentyl]amino]-6-phenyl-pyrrolo[1,2-b]pyridazine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC(C(C1(N)C)(C)C)Nc2c3n(ncc2C(N)=O)cc(c3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C22H27N5O/c1-21(2)18(9-10-22(21,3)24)26-19-16(20(23)28)12-25-27-13-15(11-17(19)27)14-7-5-4-6-8-14/h4-8,11-13,18,26H,9-10,24H2,1-3H3,(H2,23,28)/t18-,22+/m1/s1
InChIKey	InChI	1.03	DIFGSGNUHRNWPK-GCJKJVERSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(N)CC[C@@H](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C
SMILES	CACTVS	3.385	C[C]1(N)CC[CH](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@]1(CC[C@H](C1(C)C)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)N
SMILES	OpenEye OEToolkits	2.0.6	CC1(C(CCC1(C)N)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)C

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon