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XVV

XVV
Name:	diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Formula:	C35 H50 N3 O11 P S2
SMILES:	C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(CC)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O
InChi:	InChI=1S/C35H50N3O11PS2/c1-5-24(6-2)19-38(52(42,43)27-13-14-29-33(18-27)51-22-36-29)20-31(39)30(37-35(40)49-32-21-45-34-28(32)15-16-44-34)17-25-9-11-26(12-10-25)46-23-50(41,47-7-3)48-8-4/h9-14,18,22,24,28,30-32,34,39H,5-8,15-17,19-21,23H2,1-4H3,(H,37,40)/t28-,30-,31+,32-,34+/m0/s1
Definition date:	2021-01-15
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate

XVY

XVY
Name:	diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Formula:	C35 H53 N2 O12 P S
SMILES:	C(C(NC(OC1C2C(OC1)OCC2)=O)Cc3ccc(OCP(OCC)(OCC)=O)cc3)(CN(CC(CC)CC)S(c4ccc(cc4)CO)(=O)=O)O
InChi:	InChI=1S/C35H53N2O12PS/c1-5-25(6-2)20-37(51(42,43)29-15-11-27(22-38)12-16-29)21-32(39)31(36-35(40)49-33-23-45-34-30(33)17-18-44-34)19-26-9-13-28(14-10-26)46-24-50(41,47-7-3)48-8-4/h9-16,25,30-34,38-39H,5-8,17-24H2,1-4H3,(H,36,40)/t30-,31-,32+,33-,34+/m0/s1
Definition date:	2021-01-15
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate

XW4

XW4
Name:	diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Formula:	C35 H51 N2 O13 P S
SMILES:	C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(=O)OC2COC3C2CCO3)(CN(CC(CC)CC)S(c4cc5c(cc4)OCO5)(=O)=O)O
InChi:	InChI=1S/C35H51N2O13PS/c1-5-24(6-2)19-37(52(41,42)27-13-14-31-32(18-27)46-22-45-31)20-30(38)29(36-35(39)50-33-21-44-34-28(33)15-16-43-34)17-25-9-11-26(12-10-25)47-23-51(40,48-7-3)49-8-4/h9-14,18,24,28-30,33-34,38H,5-8,15-17,19-23H2,1-4H3,(H,36,39)/t28-,29-,30+,33-,34+/m0/s1
Definition date:	2021-01-15
Last modified:	2022-01-21
Release date:	2022-01-26
Identifier:	diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate

E9F

E9F
Name:	4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C20 H24 N6 O2 S
SMILES:	CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C
InChi:	InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
Definition date:	2021-12-06
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

1KQ

1KQ
Name:	2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
Formula:	C29 H32 N6 O S
SMILES:	Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
InChi:	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1
Definition date:	2021-07-02
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

XSM

XSM
Name:	(2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid
Formula:	C8 H14 B N3 O4
SMILES:	c1c(ncn1)CNC(C(O)=O)CCB(O)O
InChi:	InChI=1S/C8H14BN3O4/c13-8(14)7(1-2-9(15)16)11-4-6-3-10-5-12-6/h3,5,7,11,15-16H,1-2,4H2,(H,10,12)(H,13,14)/t7-/m1/s1
Definition date:	2021-01-10
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	(2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid

SWQ

SWQ
Name:	6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:	C12 H10 N4 O S2
SMILES:	CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:	2020-12-02
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SWT

SWT
Name:	6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:	C12 H10 N4 O S
SMILES:	Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:	InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:	2020-12-02
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SXQ

SXQ
Name:	3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Formula:	C11 H6 Cl2 N4 O S
SMILES:	Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl
InChi:	InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18)
Definition date:	2020-12-03
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

2TR

2TR
Name:	6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide
Formula:	C20 H22 Cl F N4 O2
SMILES:	CN(C)C(=O)c1c(N)ccc(c1F)c1cnc2NCC3(CCC(O)C3)c2c1Cl
InChi:	InChI=1S/C20H22ClFN4O2/c1-26(2)19(28)14-13(23)4-3-11(17(14)22)12-8-24-18-15(16(12)21)20(9-25-18)6-5-10(27)7-20/h3-4,8,10,27H,5-7,9,23H2,1-2H3,(H,24,25)/t10-,20-/m1/s1
Definition date:	2021-06-30
Last modified:	2021-12-31
Release date:	2022-01-05
Identifier:	6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide

2WI

2WI
Name:	6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide
Formula:	C19 H19 F N4 O
SMILES:	CN(C)C(=O)c1c(N)ccc(c2cnc3N=CC4(CC4)c3c2C)c1F
InChi:	InChI=1S/C19H19FN4O/c1-10-12(8-22-17-15(10)19(6-7-19)9-23-17)11-4-5-13(21)14(16(11)20)18(25)24(2)3/h4-5,8-9H,6-7,21H2,1-3H3
Definition date:	2021-06-30
Last modified:	2021-12-31
Release date:	2022-01-05
Identifier:	6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide

2YE

2YE
Name:	2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
Formula:	C16 H16 N4 O
SMILES:	CN(C)C(=O)c1cc(ccc1N)c1cc2cc[NH]c2nc1
InChi:	InChI=1S/C16H16N4O/c1-20(2)16(21)13-8-10(3-4-14(13)17)12-7-11-5-6-18-15(11)19-9-12/h3-9H,17H2,1-2H3,(H,18,19)
Definition date:	2021-06-30
Last modified:	2021-12-31
Release date:	2022-01-05
Identifier:	2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

A5G

A5G
Name:	1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine
Formula:	C16 H17 F2 N5 S
SMILES:	Fc1ccc(c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)c1
InChi:	InChI=1S/C16H17F2N5S/c1-16(19)4-6-22(7-5-16)15-21-23-13(9-20-14(23)24-15)11-3-2-10(17)8-12(11)18/h2-3,8-9H,4-7,19H2,1H3
Synonyms:	INE963
Definition date:	2021-11-08
Last modified:	2021-12-24
Release date:	2021-12-29
Identifier:	1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine

7V5

7V5
Name:	~{N}-(5~{H}-indolo[3,2-b]quinolin-11-yl)-~{N}',~{N}'-dimethyl-propane-1,3-diamine
Formula:	C20 H24 N4
SMILES:	C[NH+](C)CCCNc1c2[nH]c3ccccc3c2[nH+]c4ccccc14
InChi:	InChI=1S/C20H22N4/c1-24(2)13-7-12-21-18-14-8-3-5-10-16(14)22-19-15-9-4-6-11-17(15)23-20(18)19/h3-6,8-11,23H,7,12-13H2,1-2H3,(H,21,22)/p+2
Definition date:	2021-09-07
Last modified:	2021-12-24
Release date:	2021-12-29
Identifier:	3-(10~{H}-indolo[3,2-b]quinolin-5-ium-11-ylamino)propyl-dimethyl-azanium

ZNC

ZNC
Name:	3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
Formula:	C21 H23 N3
SMILES:	C(CCN1CC=C(CC1)c1c[NH]c2ncccc21)c1ccccc1
InChi:	InChI=1S/C21H23N3/c1-2-6-17(7-3-1)8-5-13-24-14-10-18(11-15-24)20-16-23-21-19(20)9-4-12-22-21/h1-4,6-7,9-10,12,16H,5,8,11,13-15H2,(H,22,23)
Definition date:	2021-03-31
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

H9O

H9O
Name:	2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
Formula:	C10 H9 B O4
SMILES:	OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:	InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m0/s1
Definition date:	2020-12-08
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid

SSQ

SSQ
Name:	6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2
InChi:	InChI=1S/C11H7ClN4OS/c12-7-3-1-2-4-8(7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Synonyms:	6-(2-chlorophenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-11-30
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(2-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SSW

SSW
Name:	6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C12 H7 F3 N4 O2 S
SMILES:	FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)
Synonyms:	6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-11-30
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

STK

STK
Name:	3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C11H7ClN4OS/c12-7-2-1-3-8(6-7)18-10-5-4-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(3-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SUQ

SUQ
Name:	6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:	InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Synonyms:	6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SUT

SUT
Name:	6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C12 H10 N4 O S
SMILES:	Cc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H10N4OS/c1-8-3-2-4-9(7-8)18-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Synonyms:	6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

VUS

VUS
Name:	3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C10 H20 B N2 O5
SMILES:	O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-)

VUV

VUV
Name:	3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C8 H17 B N O5
SMILES:	O=C(O)C1NCCC1CCC[B-](O)(O)O
InChi:	InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)

VUY

VUY
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H17 B N O5 S
SMILES:	O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-10-06
Identifier:	{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

VV1

VV1
Name:	3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C9 H18 B N2 O5
SMILES:	O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
InChi:	InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
Definition date:	2020-09-16
Last modified:	2021-12-01
Release date:	2021-12-01
Identifier:	{3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)

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