Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 43993 results BIRD

YN7

YN7
Name:	5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide
Formula:	C29 H28 Cl F3 N8 O4
SMILES:	CN1CC(C)N(CC1)c1nc(F)c(Cl)c(NC(=O)Cn2cc(c3cc(C(N)=O)c(O)c(F)c3F)c3C(=O)N4CCCC4=Nc32)c1
InChi:	InChI=1S/C29H28ClF3N8O4/c1-13-10-38(2)6-7-40(13)19-9-17(22(30)26(33)36-19)35-20(42)12-39-11-16(14-8-15(27(34)44)25(43)24(32)23(14)31)21-28(39)37-18-4-3-5-41(18)29(21)45/h8-9,11,13,43H,3-7,10,12H2,1-2H3,(H2,34,44)(H,35,36,42)/t13-/m0/s1
Definition date:	2021-03-12
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide

YND

YND
Name:	N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
Formula:	C14 H12 Cl N5 O2
SMILES:	Clc1cnccc1NC(=O)Cn1ccc2c1N=CN(C)C2=O
InChi:	InChI=1S/C14H12ClN5O2/c1-19-8-17-13-9(14(19)22)3-5-20(13)7-12(21)18-11-2-4-16-6-10(11)15/h2-6,8H,7H2,1H3,(H,16,18,21)
Definition date:	2021-03-12
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide

VLG

VLG
Name:	3'-methoxy[1,1'-biphenyl]-4-carboxylic acid
Formula:	C14 H12 O3
SMILES:	COc1cccc(c1)c2ccc(cc2)C(O)=O
InChi:	InChI=1S/C14H12O3/c1-17-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(15)16/h2-9H,1H3,(H,15,16)
Synonyms:	4-(3'-methoxyphenyl)benzoic acid
Definition date:	2020-08-27
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	3'-methoxy[1,1'-biphenyl]-4-carboxylic acid

JE6

JE6
Name:	~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
Formula:	C22 H22 N4 O2
SMILES:	Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C](C#N)(C4CC4)C3=O
InChi:	InChI=1S/C22H22N4O2/c1-15-11-18(26-10-9-22(14-23,21(26)28)17-7-8-17)13-19(24-15)25-20(27)12-16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,12H2,1H3,(H,24,25,27)/t22-/m1/s1
Definition date:	2021-05-24
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide

ZJM

ZJM
Name:	(1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C38 H49 F N6 O9 S
SMILES:	CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CCCC3F)CCCCCC=CC2C1
InChi:	InChI=1S/C38H49FN6O9S/c1-22-33(41-29-18-24(52-3)14-15-27(29)40-22)53-25-19-30-32(46)43-38(35(48)44-55(50,51)37(2)16-17-37)20-23(38)10-7-5-4-6-8-12-28(34(47)45(30)21-25)42-36(49)54-31-13-9-11-26(31)39/h7,10,14-15,18,23,25-26,28,30-31H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b10-7-/t23-,25-,26-,28+,30+,31-,38-/m1/s1
Definition date:	2021-04-30
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

ZJV

ZJV
Name:	(2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C36 H45 F3 N6 O9 S
SMILES:	CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC(C)C(F)(F)F)CCCCCC=CC2C1
InChi:	InChI=1S/C36H45F3N6O9S/c1-20-30(41-27-16-23(52-4)12-13-25(27)40-20)54-24-17-28-29(46)43-35(32(48)44-55(50,51)34(3)14-15-34)18-22(35)10-8-6-5-7-9-11-26(31(47)45(28)19-24)42-33(49)53-21(2)36(37,38)39/h8,10,12-13,16,21-22,24,26,28H,5-7,9,11,14-15,17-19H2,1-4H3,(H,42,49)(H,43,46)(H,44,48)/b10-8-/t21-,22+,24+,26-,28-,35+/m0/s1
Definition date:	2021-04-30
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

ZJY

ZJY
Name:	[1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C38 H47 F3 N6 O9 S
SMILES:	CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OCC3(CC3)C(F)(F)F)CCCCCC=CC2C1
InChi:	InChI=1S/C38H47F3N6O9S/c1-22-31(43-28-17-24(54-3)11-12-26(28)42-22)56-25-18-29-30(48)45-37(33(50)46-57(52,53)35(2)13-14-35)19-23(37)9-7-5-4-6-8-10-27(32(49)47(29)20-25)44-34(51)55-21-36(15-16-36)38(39,40)41/h7,9,11-12,17,23,25,27,29H,4-6,8,10,13-16,18-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t23-,25-,27+,29+,37-/m1/s1
Definition date:	2021-04-30
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	[1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

ZK4

ZK4
Name:	(1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C40 H51 F3 N6 O9 S
SMILES:	CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC(C3CCCC3)C(F)(F)F)CCCCCC=CC2C1
InChi:	InChI=1S/C40H51F3N6O9S/c1-23-34(45-30-19-26(56-3)15-16-28(30)44-23)57-27-20-31-33(50)47-39(36(52)48-59(54,55)38(2)17-18-38)21-25(39)13-7-5-4-6-8-14-29(35(51)49(31)22-27)46-37(53)58-32(40(41,42)43)24-11-9-10-12-24/h7,13,15-16,19,24-25,27,29,31-32H,4-6,8-12,14,17-18,20-22H2,1-3H3,(H,46,53)(H,47,50)(H,48,52)/b13-7-/t25-,27-,29+,31+,32-,39-/m1/s1
Definition date:	2021-04-30
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

ZK7

ZK7
Name:	1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C38 H47 F3 N6 O9 S
SMILES:	CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3(CCC3)C(F)(F)F)CCCCCC=CC2C1
InChi:	InChI=1S/C38H47F3N6O9S/c1-22-31(43-28-18-24(54-3)12-13-26(28)42-22)55-25-19-29-30(48)45-37(33(50)46-57(52,53)35(2)16-17-35)20-23(37)10-7-5-4-6-8-11-27(32(49)47(29)21-25)44-34(51)56-36(14-9-15-36)38(39,40)41/h7,10,12-13,18,23,25,27,29H,4-6,8-9,11,14-17,19-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b10-7-/t23-,25-,27+,29+,37-/m1/s1
Definition date:	2021-04-30
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

L80

L80
Name:	(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol
Formula:	C23 H23 Cl2 F3 N6 O2
SMILES:	OC1COCC1N1CC(F)C(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
InChi:	InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15+,18+,19-,20+/m0/s1
Definition date:	2022-02-28
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol

7YN

7YN
Name:	1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea
Formula:	C20 H22 N2 O5 S
SMILES:	CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4C=CCc24
InChi:	InChI=1S/C20H22N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h3,5,9-11,24H,4,6-8H2,1-2H3,(H2,21,22,23)
Definition date:	2021-11-02
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea

7OL

7OL
Name:	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol
Formula:	C12 H16 O6
SMILES:	OC[CH]1O[CH](Oc2ccccc2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1
Definition date:	2021-10-08
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol

7OQ

7OQ
Name:	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol
Formula:	C12 H16 O7
SMILES:	OC[CH]1O[CH](Oc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Definition date:	2021-10-08
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol

7OU

7OU
Name:	6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one
Formula:	C15 H16 O9
SMILES:	OC[CH]1O[CH](Oc2cc3C=CC(=O)Oc3cc2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
Synonyms:	Esculin
Definition date:	2021-10-08
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one

7SW

7SW
Name:	3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid
Formula:	C31 H53 N O4
SMILES:	C[CH](CCC(=O)NCCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O
InChi:	InChI=1S/C31H53NO4/c1-20(6-11-27(33)32-17-14-28(34)35)24-9-10-25-23-8-7-22-18-21(19-29(2,3)36)12-15-30(22,4)26(23)13-16-31(24,25)5/h20-26,36H,6-19H2,1-5H3,(H,32,33)(H,34,35)/t20-,21-,22-,23+,24-,25+,26+,30+,31-/m1/s1
Definition date:	2021-10-22
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	3-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid

NH9

NH9
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(R)-hydroxy{[(R)-hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
Formula:	C39 H65 N10 O30 P5 S
SMILES:	O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)NC1C(C)OC(OP(=O)(O)OP(=O)(O)OCC2OC(CC2O)N2C=C(C)C(=O)NC2=O)C(O)C1O)n1cnc2c(N)ncnc21
InChi:	InChI=1S/C39H65N10O30P5S/c1-17-11-48(38(58)47-34(17)56)24-10-20(50)21(74-24)12-70-82(64,65)79-84(68,69)77-37-28(53)27(52)25(18(2)73-37)46-19(3)85-9-8-41-23(51)6-7-42-35(57)31(55)39(4,5)14-72-83(66,67)78-81(62,63)71-13-22-30(76-80(59,60)61)29(54)36(75-22)49-16-45-26-32(40)43-15-44-33(26)49/h11,15-16,18-22,24-25,27-31,36-37,46,50,52-55H,6-10,12-14H2,1-5H3,(H,41,51)(H,42,57)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,40,43,44)(H,47,56,58)(H2,59,60,61)/t18-,19+,20+,21-,22-,24-,25-,27+,28-,29-,30-,31+,36-,37-/m1/s1
Definition date:	2022-02-10
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(R)-hydroxy{[(R)-hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

OGT

OGT
Name:	2-ETHOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
Formula:	C8 H16 O6
SMILES:	CCOC1OC(CO)C(O)C(O)C1O
InChi:	InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3
Definition date:	1999-07-13
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(2S,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

OPK

OPK
Name:	(2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid
Formula:	C19 H28 N4 O7
SMILES:	CC(C)[CH](NC(=O)[CH](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
InChi:	InChI=1S/C19H28N4O7/c1-12(2)16(18(25)26)22-17(24)15(20)5-3-4-10-21-19(27)30-11-13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t15-,16-/m0/s1
Definition date:	2020-03-26
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid

61U

61U
Name:	5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile
Formula:	C27 H31 F N6 O2
SMILES:	CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
InChi:	InChI=1S/C27H31FN6O2/c1-27(35,20-5-7-33(2)8-6-20)25-4-3-18-17-30-26(15-22(18)31-25)32-23-14-24(19(16-29)13-21(23)28)34-9-11-36-12-10-34/h3-4,13-15,17,20,35H,5-12H2,1-2H3,(H,30,32)/t27-/m1/s1
Definition date:	2021-09-09
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	5-fluoranyl-4-[[2-[(1~{R})-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile

63I

63I
Name:	(1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
Formula:	C25 H27 F N6 O
SMILES:	CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2
InChi:	InChI=1S/C25H27FN6O/c1-25(33,18-8-12-31(2)13-9-18)23-7-4-17-16-27-24(15-22(17)29-23)30-21-6-5-19(14-20(21)26)32-11-3-10-28-32/h3-7,10-11,14-16,18,33H,8-9,12-13H2,1-2H3,(H,27,30)/t25-/m1/s1
Definition date:	2021-09-09
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(1~{R})-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol

64V

64V
Name:	2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid
Formula:	C26 H28 F N7 O3
SMILES:	CN1CCC(CC1)N(CC(O)=O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc(CO)n5)cc3n2
InChi:	InChI=1S/C26H28FN7O3/c1-32-9-7-19(8-10-32)33(15-26(36)37)25-5-2-17-14-28-24(13-23(17)30-25)29-22-4-3-20(12-21(22)27)34-11-6-18(16-35)31-34/h2-6,11-14,19,35H,7-10,15-16H2,1H3,(H,28,29)(H,36,37)
Definition date:	2021-09-09
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid

65L

65L
Name:	[1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol
Formula:	C23 H23 F N6 O2
SMILES:	OCc1ccn(n1)c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2
InChi:	InChI=1S/C23H23FN6O2/c24-19-11-17(30-10-7-16(14-31)29-30)2-3-20(19)27-22-12-21-15(13-26-22)1-4-23(28-21)32-18-5-8-25-9-6-18/h1-4,7,10-13,18,25,31H,5-6,8-9,14H2,(H,26,27)
Definition date:	2021-09-09
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	[1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol

QPJ

QPJ
Name:	2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
Formula:	C5 H14 O10 P2
SMILES:	P(O)(O)(OCC(O)C(CCO)OP(O)(O)=O)=O
InChi:	InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1
Definition date:	2019-12-05
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol

8IO

8IO
Name:	[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[oxidanyl-[(2S,3R,5R,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octadecanoate
Formula:	C43 H81 O13 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCC
InChi:	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38-,39-,40-,41+,42+,43-/m1/s1
Definition date:	2021-12-16
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octadecanoate

95X

95X
Name:	(2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid
Formula:	C22 H17 Cl2 F O3
SMILES:	Clc1ccc(F)c(Cl)c1C(C)Oc1cc2c(C)c(/C=C/C(=O)O)ccc2cc1
InChi:	InChI=1S/C22H17Cl2FO3/c1-12-14(6-10-20(26)27)3-4-15-5-7-16(11-17(12)15)28-13(2)21-18(23)8-9-19(25)22(21)24/h3-11,13H,1-2H3,(H,26,27)/b10-6+/t13-/m0/s1
Definition date:	2021-10-04
Last modified:	2022-03-04
Release date:	2022-03-09
Identifier:	(2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid

<359 360 361 362 363 364 365366367 368 369 370 371 372 373 374 >

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon