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Z41

Z41
Name:	(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate
Formula:	C35 H68 O5
SMILES:	O=C(OC(CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
Definition date:	2012-12-17
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate

YE4

YE4
Name:	N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
Formula:	C23 H24 Cl N3 O3
SMILES:	c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOCC3)=O)cc4)Cl
InChi:	InChI=1S/C23H24ClN3O3/c1-26-15-20(23(29)25-13-16-2-5-18(24)6-3-16)22(28)19-12-17(4-7-21(19)26)14-27-8-10-30-11-9-27/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)
Definition date:	2021-02-23
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	N-[(4-chlorophenyl)methyl]-1-methyl-6-[(morpholin-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

FVR

FVR
Name:	3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C26 H29 N5 O2
SMILES:	CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C
InChi:	InChI=1S/C26H29N5O2/c1-30-15-20(19-8-10-22(11-9-19)33-17-18-6-4-3-5-7-18)14-21(16-30)28-26-29-23-12-13-27-24(23)25(32)31(26)2/h3-13,20-21,27H,14-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
Definition date:	2020-06-19
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

F8R

F8R
Name:	2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
Formula:	C28 H33 N7 O4 S
SMILES:	COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5[nH]ccc5n3
InChi:	InChI=1S/C28H33N7O4S/c1-17(2)40(37,38)24-9-7-6-8-19(24)30-27-26-20(10-12-29-26)31-28(33-27)32-21-15-22-18(14-23(21)39-5)11-13-35(22)25(36)16-34(3)4/h6-10,12,14-15,17,29H,11,13,16H2,1-5H3,(H2,30,31,32,33)
Definition date:	2020-04-15
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone

OPW

OPW
Name:	~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide
Formula:	C15 H13 N3 O2 S
SMILES:	COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3
InChi:	InChI=1S/C15H13N3O2S/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15/h3-8H,1-2H3,(H,17,19)
Definition date:	2020-03-26
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide

OQT

OQT
Name:	2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide
Formula:	C16 H13 F3 N2 O2 S
SMILES:	N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[CH]2C=CCc3ccccc23
InChi:	InChI=1S/C16H13F3N2O2S/c17-11-8-12(18)15(16(14(11)19)24(20,22)23)21-13-7-3-5-9-4-1-2-6-10(9)13/h1-4,6-8,13,21H,5H2,(H2,20,22,23)/t13-/m0/s1
Synonyms:	2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide
Definition date:	2020-03-30
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide

OQW

OQW
Name:	2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide
Formula:	C14 H19 F3 N2 O2 S
SMILES:	N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2
InChi:	InChI=1S/C14H19F3N2O2S/c15-10-8-11(16)13(14(12(10)17)22(18,20)21)19-9-6-4-2-1-3-5-7-9/h8-9,19H,1-7H2,(H2,18,20,21)
Synonyms:	2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide
Definition date:	2020-03-30
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide

QT5

QT5
Name:	[3-(2-methylimidazol-1-yl)phenyl]methanamine
Formula:	C11 H13 N3
SMILES:	Cc1nccn1c2cccc(CN)c2
InChi:	InChI=1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3
Definition date:	2020-08-05
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	[3-(2-methylimidazol-1-yl)phenyl]methanamine

Q7B

Q7B
Name:	(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
Formula:	C18 H18 O2
SMILES:	Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1
InChi:	InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1
Definition date:	2020-05-26
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid

Q9Q

Q9Q
Name:	4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside
Formula:	C24 H37 N3 O9 S
SMILES:	C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1
Synonyms:	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol
Definition date:	2020-05-28
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol

QEE

QEE
Name:	~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate
Formula:	C15 H16 N6 O3
SMILES:	CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O
InChi:	InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,22H,1-3H3
Synonyms:	tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate
Definition date:	2020-06-10
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate

QEQ

QEQ
Name:	2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol
Formula:	C13 H14 N8 O2
SMILES:	Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4
InChi:	InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,22H,3-6H2
Synonyms:	1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol
Definition date:	2020-06-10
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol

JT8

JT8
Name:	(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
Formula:	C33 H48 N4 O4
SMILES:	O[CH]1CC(=O)N[CH](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[CH]1Cc3ccccc3
InChi:	InChI=1S/C33H48N4O4/c38-30-25-32(40)37-29(24-27-19-14-16-21-34-27)33(41)35-22-15-9-7-5-3-1-2-4-6-8-13-20-31(39)36-28(30)23-26-17-11-10-12-18-26/h10-12,14,16-19,21,28-30,38H,1-9,13,15,20,22-25H2,(H,35,41)(H,36,39)(H,37,40)/t28-,29-,30-/m0/s1
Definition date:	2019-03-26
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione

RVZ

RVZ
Name:	2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile
Formula:	C17 H12 N6 S
SMILES:	Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N
InChi:	InChI=1S/C17H12N6S/c18-8-12-15(11-4-2-1-3-5-11)13(9-19)17(23-16(12)20)24-10-14-21-6-7-22-14/h1-7H,10H2,(H2,20,23)(H,21,22)
Definition date:	2020-10-25
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile

FN9

FN9
Name:	3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C20 H25 N5 O
SMILES:	CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
InChi:	InChI=1S/C20H25N5O/c1-23-12-15(14-7-5-4-6-8-14)11-16(13-23)21-20-22-17-9-10-24(2)18(17)19(26)25(20)3/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
Definition date:	2020-06-08
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	3,5-dimethyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one

FNC

FNC
Name:	3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C19 H23 N5 O
SMILES:	CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C
InChi:	InChI=1S/C19H23N5O/c1-23-11-14(13-6-4-3-5-7-13)10-15(12-23)21-19-22-16-8-9-20-17(16)18(25)24(19)2/h3-9,14-15,20H,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
Definition date:	2020-06-11
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

FNO

FNO
Name:	2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione
Formula:	C16 H16 O5
SMILES:	CC(C)=CC[CH](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChi:	InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
Synonyms:	shikonin
Definition date:	2020-06-11
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	2-[(1~{R})-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione

LXH

LXH
Name:	methyl (2~{S})-2-phenylpropanoate
Formula:	C10 H12 O2
SMILES:	COC(=O)[CH](C)c1ccccc1
InChi:	InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1
Definition date:	2019-09-27
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	methyl (2~{S})-2-phenylpropanoate

LY8

LY8
Name:	methyl (2~{R})-2-phenylpropanoate
Formula:	C10 H12 O2
SMILES:	COC(=O)[CH](C)c1ccccc1
InChi:	InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m1/s1
Definition date:	2019-09-27
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	methyl (2~{R})-2-phenylpropanoate

TUW

TUW
Name:	6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
Formula:	C29 H27 Cl F N3 O4
SMILES:	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
InChi:	InChI=1S/C29H27ClFN3O4/c1-27(2,37)20-11-23-25(24(31)12-20)29(19-4-6-21(30)7-5-19,38-17-28(16-35)9-10-28)34(26(23)36)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,35,37H,9-10,15-17H2,1-2H3/t29-/m1/s1
Definition date:	2021-01-13
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile

TUZ

TUZ
Name:	1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
Formula:	C28 H26 Cl2 F N3 O4
SMILES:	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(CC4)C(N)=O)c5ccc(Cl)cc5
InChi:	InChI=1S/C28H26Cl2FN3O4/c1-26(2,37)17-11-21-23(22(31)12-17)28(16-3-5-18(29)6-4-16,38-15-27(9-10-27)25(32)36)34(24(21)35)14-20-8-7-19(30)13-33-20/h3-8,11-13,37H,9-10,14-15H2,1-2H3,(H2,32,36)/t28-/m1/s1
Definition date:	2021-01-13
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

TV5

TV5
Name:	(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
Formula:	C27 H25 Cl2 F N2 O4
SMILES:	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(O)CC4)c5ccc(Cl)cc5
InChi:	InChI=1S/C27H25Cl2FN2O4/c1-25(2,34)17-11-21-23(22(30)12-17)27(36-15-26(35)9-10-26,16-3-5-18(28)6-4-16)32(24(21)33)14-20-8-7-19(29)13-31-20/h3-8,11-13,34-35H,9-10,14-15H2,1-2H3/t27-/m1/s1
Definition date:	2021-01-13
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

TVH

TVH
Name:	(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
Formula:	C26 H22 Cl2 N2 O5
SMILES:	OCC1(CC1)CO[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
InChi:	InChI=1S/C26H22Cl2N2O5/c27-19-8-6-18(7-9-19)26(35-16-25(15-31)12-13-25)23-21(2-1-3-22(23)28)24(32)29(26)14-17-4-10-20(11-5-17)30(33)34/h1-11,31H,12-16H2/t26-/m1/s1
Definition date:	2021-01-14
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

TVK

TVK
Name:	(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
Formula:	C28 H27 Cl2 F N2 O4
SMILES:	CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
InChi:	InChI=1S/C28H27Cl2FN2O4/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-34)9-10-27)33(25(22)35)14-21-8-7-20(30)13-32-21/h3-8,11-13,34,36H,9-10,14-16H2,1-2H3/t28-/m1/s1
Definition date:	2021-01-14
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

TXM

TXM
Name:	(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid
Formula:	C20 H18 O3 S
SMILES:	c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C
InChi:	InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1
Definition date:	2020-04-02
Last modified:	2021-04-02
Release date:	2021-04-07
Identifier:	(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid

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