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

NQV

Summary

Name:	4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide
Formula:	C30 H42 N6 O3
Formal charge:	0
Formula weight:	534.693 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide
OpenEye OEToolkits	2.0.7	4-[[(3~{R})-4-cyclopentyl-1,3-dimethyl-2-oxidanylidene-3~{H}-pyrido[2,3-b]pyrazin-6-yl]amino]-~{N}-(1-methylpiperidin-4-yl)-3-propan-2-yloxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(Nc2ccc(C(NC1CCN(C)CC1)=O)cc2OC(C)C)nc4c3N(C)C(C(N4C5CCCC5)C)=O
InChI	InChI	1.03	InChI=1S/C30H42N6O3/c1-19(2)39-26-18-21(29(37)31-22-14-16-34(4)17-15-22)10-11-24(26)32-27-13-12-25-28(33-27)36(23-8-6-7-9-23)20(3)30(38)35(25)5/h10-13,18-20,22-23H,6-9,14-17H2,1-5H3,(H,31,37)(H,32,33)/t20-/m1/s1
InChIKey	InChI	1.03	AGCMTUNUCHFYSQ-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1cc(ccc1Nc2ccc3N(C)C(=O)[C@@H](C)N(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILES	CACTVS	3.385	CC(C)Oc1cc(ccc1Nc2ccc3N(C)C(=O)[CH](C)N(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1C(=O)N(c2ccc(nc2N1C3CCCC3)Nc4ccc(cc4OC(C)C)C(=O)NC5CCN(CC5)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(c2ccc(nc2N1C3CCCC3)Nc4ccc(cc4OC(C)C)C(=O)NC5CCN(CC5)C)C

218853

数据于2024-04-24公开中

PDB statistics

PDBj update info

Contact PDBj

numon