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

ZG2

Summary

Name:	5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
Formula:	C29 H34 N6 O3
Formal charge:	0
Formula weight:	514.619 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{5-benzyl-2-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl}-1-(pyrrolidin-1-yl)ethanone
OpenEye OEToolkits	1.7.0	2-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-(phenylmethyl)-1,3-oxazol-4-yl]-1-pyrrolidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6
SMILES_CANONICAL	CACTVS	3.370	CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4
SMILES	CACTVS	3.370	CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6
SMILES	OpenEye OEToolkits	1.7.0	CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6
InChI	InChI	1.03	InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)
InChIKey	InChI	1.03	XOLUUYCIKUMYDW-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon