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

AZ4

Summary

Name:	N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
Formula:	C19 H23 F4 N7 O5 S
Formal charge:	0
Formula weight:	537.488 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
OpenEye OEToolkits	1.7.6	N-[(2S)-4-(5-fluoranylpyrimidin-2-yl)-1-[4-[5-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-butan-2-yl]-N-oxidanyl-methanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3
InChI	InChI	1.03	InChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1
InChIKey	InChI	1.03	BEMGDWJRAZUSRP-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	ON(C=O)[C@@H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
SMILES	CACTVS	3.385	ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon