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PDB Info pages Status search Chemie search: 43993 results BIRD

HZU

HZU
Name:	(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid
Formula:	C19 H25 F N4 O4
SMILES:	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(CF)C(=O)O
InChi:	InChI=1S/C19H25FN4O4/c1-2-14-16(17(21)24-19(22)23-14)28-9-5-8-27-15-7-4-3-6-12(15)10-13(11-20)18(25)26/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,25,26)(H4,21,22,23,24)/t13-/m1/s1
Definition date:	2022-01-03
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid

I0E

I0E
Name:	(2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid
Formula:	C19 H26 N4 O4
SMILES:	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O
InChi:	InChI=1S/C19H26N4O4/c1-3-14-16(17(20)23-19(21)22-14)27-10-6-9-26-15-8-5-4-7-13(15)11-12(2)18(24)25/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,24,25)(H4,20,21,22,23)/t12-/m0/s1
Definition date:	2022-01-03
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid

I6J

I6J
Name:	(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
Formula:	C19 H24 F2 N4 O4
SMILES:	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O)C(F)F
InChi:	InChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1
Definition date:	2022-01-17
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid

I81

I81
Name:	1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
Formula:	C14 H20 N2 O2
SMILES:	NC(=O)C1CCN(Cc2cc(OC)ccc2)CC1
InChi:	InChI=1S/C14H20N2O2/c1-18-13-4-2-3-11(9-13)10-16-7-5-12(6-8-16)14(15)17/h2-4,9,12H,5-8,10H2,1H3,(H2,15,17)
Definition date:	2022-01-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide

I87

I87
Name:	(2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide
Formula:	C9 H20 N2 O3 S
SMILES:	CC1CN(CCO1)S(=O)(=O)N(C)C(C)C
InChi:	InChI=1S/C9H20N2O3S/c1-8(2)10(4)15(12,13)11-5-6-14-9(3)7-11/h8-9H,5-7H2,1-4H3/t9-/m0/s1
Definition date:	2022-01-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide

I8A

I8A
Name:	N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide
Formula:	C12 H22 N2 O
SMILES:	CC1(C)N(CC1(C)C)C(=O)NCC1CC1
InChi:	InChI=1S/C12H22N2O/c1-11(2)8-14(12(11,3)4)10(15)13-7-9-5-6-9/h9H,5-8H2,1-4H3,(H,13,15)
Definition date:	2022-01-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide

I8D

I8D
Name:	(4-chlorophenyl)(thiomorpholin-4-yl)methanone
Formula:	C11 H12 Cl N O S
SMILES:	O=C(c1ccc(Cl)cc1)N1CCSCC1
InChi:	InChI=1S/C11H12ClNOS/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13/h1-4H,5-8H2
Definition date:	2022-01-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(4-chlorophenyl)(thiomorpholin-4-yl)methanone

I8G

I8G
Name:	2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
Formula:	C12 H14 F N O2
SMILES:	O=C(COc1ccc(F)cc1)N1CCCC1
InChi:	InChI=1S/C12H14FNO2/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h3-6H,1-2,7-9H2
Definition date:	2022-01-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

I8J

I8J
Name:	5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine
Formula:	C9 H14 F N O2 S
SMILES:	FC=1CN(CCC=1)S(=O)(=O)C1(C)CC1
InChi:	InChI=1S/C9H14FNO2S/c1-9(4-5-9)14(12,13)11-6-2-3-8(10)7-11/h3H,2,4-7H2,1H3
Definition date:	2022-01-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine

I8M

I8M
Name:	2-[(morpholin-4-yl)methyl]phenol
Formula:	C11 H15 N O2
SMILES:	Oc1ccccc1CN1CCOCC1
InChi:	InChI=1S/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2
Definition date:	2022-01-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	2-[(morpholin-4-yl)methyl]phenol

IRR

IRR
Name:	N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide
Formula:	C21 H35 N3 O5
SMILES:	CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C=O
InChi:	InChI=1S/C21H35N3O5/c1-4-5-14-9-16(14)12-29-21(28)24-18(8-13(2)3)20(27)23-17(11-25)10-15-6-7-22-19(15)26/h11,13-18H,4-10,12H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)/t14-,15+,16+,17+,18+/m1/s1
Definition date:	2022-01-27
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide

IRW

IRW
Name:	(1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C25 H37 N3 O9 S
SMILES:	COc1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24-/m0/s1
Definition date:	2022-01-27
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

IT3

IT3
Name:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:	C21 H37 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20+/m1/s1
Definition date:	2022-01-27
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

ITG

ITG
Name:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:	C21 H37 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14+,15+,16+,17+,20-/m1/s1
Definition date:	2022-01-27
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

ITX

ITX
Name:	(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C25 H37 N3 O9 S
SMILES:	COc1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24+/m0/s1
Definition date:	2022-01-27
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

R8B

R8B
Name:	methyl 3-O-((7-carboxy) quinolin-2-yl)-methyl)-beta-D-galactopyranoside
Formula:	C18 H21 N O8
SMILES:	CO[CH]1O[CH](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
InChi:	InChI=1S/C18H21NO8/c1-25-18-15(22)16(14(21)13(7-20)27-18)26-8-11-5-4-9-2-3-10(17(23)24)6-12(9)19-11/h2-6,13-16,18,20-22H,7-8H2,1H3,(H,23,24)/t13-,14+,15-,16+,18-/m1/s1
Synonyms:	2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid
Definition date:	2020-09-17
Last modified:	2022-02-02
Release date:	2021-07-28
Identifier:	2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid

TAW

TAW
Name:	Futibatinib
Formula:	C22 H22 N6 O3
SMILES:	COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
InChi:	InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m1/s1
Synonyms:	TAS-120
Definition date:	2020-10-02
Last modified:	2022-02-02
Release date:	2021-12-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

VEE

VEE
Name:	(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C15 H30 N4 O4
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-]
InChi:	InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1
Synonyms:	N-alkyl mannocyclophellitol aziridine
Definition date:	2021-05-11
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	(1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

ULZ

ULZ
Name:	4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
Formula:	C18 H19 Br N4 O
SMILES:	Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
InChi:	InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2
Definition date:	2021-03-02
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

ZRS

ZRS
Name:	4-(1H-1,2,4-triazol-1-yl)benzoic acid
Formula:	C9 H7 N3 O2
SMILES:	O=C(O)c1ccc(cc1)n1cncn1
InChi:	InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)
Definition date:	2021-05-27
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	4-(1H-1,2,4-triazol-1-yl)benzoic acid

YPC

YPC
Name:	S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
Formula:	C50 H95 N O7 S
SMILES:	O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
InChi:	InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1
Definition date:	2021-04-09
Last modified:	2022-01-28
Release date:	2021-08-11
Identifier:	S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine

UMT

UMT
Name:	4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
Formula:	C18 H20 N4 O
SMILES:	C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2
InChi:	InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2
Definition date:	2021-03-02
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

UMZ

UMZ
Name:	3-(2-pyrimidin-4-ylethyl)-1~{H}-indole
Formula:	C14 H13 N3
SMILES:	C(Cc1c[nH]c2ccccc12)c3ccncn3
InChi:	InChI=1S/C14H13N3/c1-2-4-14-13(3-1)11(9-16-14)5-6-12-7-8-15-10-17-12/h1-4,7-10,16H,5-6H2
Definition date:	2021-03-02
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	3-(2-pyrimidin-4-ylethyl)-1~{H}-indole

YRJ

YRJ
Name:	3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
Formula:	C18 H22 N4 O10 P
SMILES:	[O-][N+](=O)c1ccc(cc1)NC(=O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O
InChi:	InChI=1S/C18H21N4O10P/c23-15-14(10-31-33(28,29)30)32-17(16(15)24)21-7-1-2-11(9-21)8-19-18(25)20-12-3-5-13(6-4-12)22(26)27/h1-7,9,14-17,23-24H,8,10H2,(H3-,19,20,25,28,29,30)/p+1/t14-,15-,16-,17-/m1/s1
Definition date:	2021-03-26
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium

WYV

WYV
Name:	myristoyl coenzyme A
Formula:	C35 H62 N7 O17 P3 S
SMILES:	n1c(c2c(nc1)n(cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC(NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O)O3)OP(O)(O)=O)O)N
InChi:	InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate
Definition date:	2020-11-17
Last modified:	2022-01-28
Release date:	2022-02-02
Identifier:	S-{(3R,5R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradecanethioate (non-preferred name)

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