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Summary Geometry Related PDB entries

H77

Summary

Name:	2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
Formula:	C28 H34 N4 O4 S
Formal charge:	0
Formula weight:	522.659 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[(~{R})-[3-[[(~{E})-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(=O)[C@H]=[C@H]CN(C)C)OCCN4CCCCC4
InChI	InChI	1.03	InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+/t26-/m1/s1
InChIKey	InChI	1.03	KIIDGZQVWULCMZ-GYAHLDOBSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
SMILES	CACTVS	3.385	CN(C)CC=CC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(C)C/C=C/C(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
SMILES	OpenEye OEToolkits	2.0.6	CN(C)CC=CC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4

222415

건을2024-07-10부터공개중

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